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MMsINC code: MMs03070624

Type: Ionized
Formula: C₁₈H₁₄Cl₂NO₂-

SMILES:

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

InChI:

InChI=1/C18H15Cl2NO2/c1-2-10-3-5-11(6-4-10)18-13(9-16(22)23)17-14(20)7-12(19)8-15(17)21-18/h3-8,21H,2,9H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7215 kcal/mol

Physical Properties
Molecular Weight: 347.221 g/mol	logS: -6.819	SlogP: 3.99644	Reactive groups: 0

Topological Properties
Globularity: 0.052908	Sterimol/B1: 2.76455	Sterimol/B2: 3.96648	Sterimol/B3: 4.13593
Sterimol/B4: 7.0233	Sterimol/L: 16.5973

Surface and Volume Properties
Accessible surface: 558.28	Positive charged surface: 246.772	Negative charged surface: 307.334	Volume: 309.125
Hydrophobic surface: 443.76	Hydrophilic surface: 114.52

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

search links for this molecule:

Parent related molecule:

MMs03070623
PUBCHEM-ZINC03755019