ID: ALA5189977

Max Phase: Preclinical

Molecular Formula: C14H12O4

Molecular Weight: 244.25

Representations

Canonical SMILES:  C=C(CO)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1

Standard InChI:  InChI=1S/C14H12O4/c1-8(7-15)11-5-10-4-9-2-3-14(16)18-12(9)6-13(10)17-11/h2-4,6,11,15H,1,5,7H2/t11-/m0/s1

Standard InChI Key:  GRCIKFBCHHZDDJ-NSHDSACASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 244.25

Molecular Weight (Monoisotopic): 244.0736

AlogP: 1.64

#Rotatable Bonds: 2

Polar Surface Area: 59.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.42

CX LogD: 1.42

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.64

Np Likeness Score: 1.67

References

1. Popović-Djordjević J, Quispe C, Giordo R, Kostić A, Katanić Stanković JS, Tsouh Fokou PV, Carbone K, Martorell M, Kumar M, Pintus G, Sharifi-Rad J, Docea AO, Calina D..  (2022)  Natural products and synthetic analogues against HIV: A perspective to develop new potential anti-HIV drugs.,  233  [PMID:35276425] [10.1016/j.ejmech.2022.114217]

Source

Source(1):

• Scientific Literature