MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02925748

Type: Ionized
Formula: C₁₈H₁₃ClNO₂-

SMILES:

Clc1ccc(cc1)-c1nc2c(cc(cc2)C)c(C(=O)[O-])c1C

InChI:

InChI=1/C18H14ClNO2/c1-10-3-8-15-14(9-10)16(18(21)22)11(2)17(20-15)12-4-6-13(19)7-5-12/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)=73.9935 kcal/mol

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

Topological Properties
Globularity: 0.0571276	Sterimol/B1: 3.3076	Sterimol/B2: 3.43743	Sterimol/B3: 3.91512
Sterimol/B4: 6.01806	Sterimol/L: 16.3007

Surface and Volume Properties
Accessible surface: 530.135	Positive charged surface: 234.14	Negative charged surface: 289.446	Volume: 288.625
Hydrophobic surface: 442.498	Hydrophilic surface: 87.637

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:

MMs02925747
PUBCHEM-ZINC02785239