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MMsINC code: MMs03070632

Type: Ionized
Formula: C₁₉H₁₆Cl₂NO₂-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6263 kcal/mol

Physical Properties
Molecular Weight: 361.248 g/mol	logS: -7.33422	SlogP: 4.55747	Reactive groups: 0

Topological Properties
Globularity: 0.0552346	Sterimol/B1: 2.45253	Sterimol/B2: 3.67017	Sterimol/B3: 4.36176
Sterimol/B4: 7.09844	Sterimol/L: 16.8068

Surface and Volume Properties
Accessible surface: 591.494	Positive charged surface: 269.844	Negative charged surface: 316.866	Volume: 327.375
Hydrophobic surface: 463.02	Hydrophilic surface: 128.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs03070631
PUBCHEM-ZINC03755023