ID: ALA501733

Max Phase: Preclinical

Molecular Formula: C10H13ClO4

Molecular Weight: 232.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1OC(=O)/C=C\[C@H](O)/C=C/C(Cl)[C@H]1O

Standard InChI:  InChI=1S/C10H13ClO4/c1-6-10(14)8(11)4-2-7(12)3-5-9(13)15-6/h2-8,10,12,14H,1H3/b4-2+,5-3-/t6-,7-,8?,10+/m1/s1

Standard InChI Key:  IIIFVUMJBALUGH-NMTNZHRMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 232.66

Molecular Weight (Monoisotopic): 232.0502

AlogP: 0.37

#Rotatable Bonds: 0

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.09

CX Basic pKa:

CX LogP: 0.94

CX LogD: 0.94

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.36

Np Likeness Score: 2.92

References

1. Greve H, Schupp PJ, Eguereva E, Kehraus S, König GM..  (2008)  Ten-membered lactones from the marine-derived fungus Curvularia sp.,  71  (9): [PMID:18729518] [10.1021/np8003326]

Source

Source(1):

• Scientific Literature