MMsINC Database Search


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MMsINC code: MMs00062658

Type: Neutral
Formula: C₁₃H₇ClO₃

SMILES:

Clc1cc2c(OC(=CC2=O)c2occc2)cc1

InChI:

InChI=1/C13H7ClO3/c14-8-3-4-11-9(6-8)10(15)7-13(17-11)12-2-1-5-16-12/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.046 kcal/mol

Physical Properties
Molecular Weight: 246.649 g/mol	logS: -5.03435	SlogP: 3.5492	Reactive groups: 1

Topological Properties
Globularity: 4.03155e-07	Sterimol/B1: 2.09824	Sterimol/B2: 2.10016	Sterimol/B3: 3.19422
Sterimol/B4: 5.7308	Sterimol/L: 14.7691

Surface and Volume Properties
Accessible surface: 435.238	Positive charged surface: 180.854	Negative charged surface: 254.385	Volume: 210.5
Hydrophobic surface: 385.051	Hydrophilic surface: 50.187

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.