MMsINC Database Search


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MMsINC code: MMs00042609

Type: Neutral
Formula: C₁₅H₁₁Cl₂NO

SMILES:

Clc1cc(ccc1Cl)COc1ccc(cc1)CC#N

InChI:

InChI=1/C15H11Cl2NO/c16-14-6-3-12(9-15(14)17)10-19-13-4-1-11(2-5-13)7-8-18/h1-6,9H,7,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8723 kcal/mol

Physical Properties
Molecular Weight: 292.165 g/mol	logS: -5.08414	SlogP: 4.90485	Reactive groups: 0

Topological Properties
Globularity: 0.0691523	Sterimol/B1: 2.61358	Sterimol/B2: 3.40704	Sterimol/B3: 4.85339
Sterimol/B4: 5.03211	Sterimol/L: 17.1508

Surface and Volume Properties
Accessible surface: 524.85	Positive charged surface: 232.151	Negative charged surface: 292.699	Volume: 264
Hydrophobic surface: 437.833	Hydrophilic surface: 87.017

Pharmacophoric Properties
Hydrogen bond donors: 0	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.