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MMsINC code: MMs01215345

Type: Neutral
Formula: C₁₉H₁₇Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)C(CC(O)=O)c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C19H17Cl2NO2/c1-2-11-4-3-5-13-15(10-22-19(11)13)14(9-18(23)24)12-6-7-16(20)17(21)8-12/h3-8,10,14,22H,2,9H2,1H3,(H,23,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.721 kcal/mol

Physical Properties
Molecular Weight: 362.256 g/mol	logS: -5.3743	SlogP: 5.64367	Reactive groups: 0

Topological Properties
Globularity: 0.185516	Sterimol/B1: 3.02023	Sterimol/B2: 5.02701	Sterimol/B3: 5.20017
Sterimol/B4: 5.50298	Sterimol/L: 14.9041

Surface and Volume Properties
Accessible surface: 581.535	Positive charged surface: 281.94	Negative charged surface: 295.604	Volume: 326.625
Hydrophobic surface: 442.042	Hydrophilic surface: 139.493

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

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Ions/Tautomers related molecules

MMs01215346
COMGENEX-ZINC06836859