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MMsINC code: MMs03070631

Type: Neutral
Formula: C₁₉H₁₇Cl₂NO₂

SMILES:

Clc1c2c([nH]c(-c3ccc(cc3)C(C)C)c2CC(O)=O)cc(Cl)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.099 kcal/mol

Physical Properties
Molecular Weight: 362.256 g/mol	logS: -7.07377	SlogP: 5.89217	Reactive groups: 0

Topological Properties
Globularity: 0.0542617	Sterimol/B1: 2.03437	Sterimol/B2: 3.8914	Sterimol/B3: 4.7012
Sterimol/B4: 6.40386	Sterimol/L: 16.9119

Surface and Volume Properties
Accessible surface: 580.94	Positive charged surface: 280.965	Negative charged surface: 296.511	Volume: 324.375
Hydrophobic surface: 441.577	Hydrophilic surface: 139.363

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03070632
PUBCHEM-ZINC03755023