MMsINC Database Search


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MMsINC code: MMs02392500

Type: Neutral
Formula: C₁₉H₁₅ClO

SMILES:

Clc1ccccc1C(O)(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.823 kcal/mol

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

Topological Properties
Globularity: 0.288971	Sterimol/B1: 2.35866	Sterimol/B2: 3.95349	Sterimol/B3: 4.30083
Sterimol/B4: 9.54133	Sterimol/L: 11.7561

Surface and Volume Properties
Accessible surface: 489.816	Positive charged surface: 259.914	Negative charged surface: 229.901	Volume: 281.875
Hydrophobic surface: 461.96	Hydrophilic surface: 27.856

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.