MMsINC Database Search


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MMsINC code: MMs02393835

Type: Neutral
Formula: C₁₉H₁₅ClO

SMILES:

Clc1ccc(cc1)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H15ClO/c20-18-13-11-17(12-14-18)19(21,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.68 kcal/mol

Physical Properties
Molecular Weight: 294.781 g/mol	logS: -5.42599	SlogP: 4.9357	Reactive groups: 0

Topological Properties
Globularity: 0.399742	Sterimol/B1: 2.38862	Sterimol/B2: 3.282	Sterimol/B3: 4.67302
Sterimol/B4: 9.3588	Sterimol/L: 12.0784

Surface and Volume Properties
Accessible surface: 517.41	Positive charged surface: 244.244	Negative charged surface: 273.167	Volume: 287.375
Hydrophobic surface: 497.117	Hydrophilic surface: 20.293

Pharmacophoric Properties
Hydrogen bond donors: 1	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.