MMsINC Database Search


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MMsINC code: MMs02586176

Type: Neutral
Formula: C₁₅H₉ClO₃

SMILES:

Clc1ccccc1C=1Oc2c(cccc2)C(=O)C=1O

InChI:

InChI=1/C15H9ClO3/c16-11-7-3-1-5-9(11)15-14(18)13(17)10-6-2-4-8-12(10)19-15/h1-8,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1334 kcal/mol

Physical Properties
Molecular Weight: 272.687 g/mol	logS: -4.95686	SlogP: 3.8419	Reactive groups: 1

Topological Properties
Globularity: 0.0477054	Sterimol/B1: 2.84718	Sterimol/B2: 3.79411	Sterimol/B3: 3.97964
Sterimol/B4: 4.86581	Sterimol/L: 14.2141

Surface and Volume Properties
Accessible surface: 459.403	Positive charged surface: 221.359	Negative charged surface: 238.045	Volume: 238.375
Hydrophobic surface: 381.091	Hydrophilic surface: 78.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.