ID: ALA2270124

Max Phase: Preclinical

Molecular Formula: C16H17NO3

Molecular Weight: 271.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1ccc(Oc2ccccc2[N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C16H17NO3/c1-16(2,3)12-8-10-13(11-9-12)20-15-7-5-4-6-14(15)17(18)19/h4-11H,1-3H3

Standard InChI Key:  TVSPXWPDNVOTNS-UHFFFAOYSA-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: 271.32

Molecular Weight (Monoisotopic): 271.1208

AlogP: 4.68

#Rotatable Bonds: 3

Polar Surface Area: 52.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.60

Np Likeness Score: -1.27

References

1. Xu H, Jian KZ, Guan Q, Ye F, Lv M..  (2007)  Antifungal activity of some diaryl ethers.,  55  (12): [PMID:18057754] [10.1248/cpb.55.1755]

Source

Source(1):

• Scientific Literature