MMsINC Database Search


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MMsINC code: MMs03654022

Type: Ionized
Formula: C₁₈H₁₃ClNO₂-

SMILES:

Clc1cc2c(nc(-c3ccc(cc3)C)c(C)c2C(=O)[O-])cc1

InChI:

InChI=1/C18H14ClNO2/c1-10-3-5-12(6-4-10)17-11(2)16(18(21)22)14-9-13(19)7-8-15(14)20-17/h3-9H,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4242 kcal/mol

Physical Properties
Molecular Weight: 310.76 g/mol	logS: -5.96713	SlogP: 3.53554	Reactive groups: 0

Topological Properties
Globularity: 0.0547087	Sterimol/B1: 3.27291	Sterimol/B2: 3.41428	Sterimol/B3: 4.25322
Sterimol/B4: 5.84944	Sterimol/L: 16.3057

Surface and Volume Properties
Accessible surface: 538.228	Positive charged surface: 237.939	Negative charged surface: 292.735	Volume: 289
Hydrophobic surface: 450.625	Hydrophilic surface: 87.603

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03654021
PUBCHEM-ZINC06277305