MMsINC Database Search


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MMsINC code: MMs03072413

Type: Ionized
Formula: C₁₈H₁₃ClNO₂-

SMILES:

Clc1cc(c2nc(cc(c2c1)C(=O)[O-])-c1ccccc1C)C

InChI:

InChI=1/C18H14ClNO2/c1-10-5-3-4-6-13(10)16-9-15(18(21)22)14-8-12(19)7-11(2)17(14)20-16/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)=71.5936 kcal/mol

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

Topological Properties
Globularity: 0.101252	Sterimol/B1: 2.18386	Sterimol/B2: 3.64898	Sterimol/B3: 5.07301
Sterimol/B4: 7.61639	Sterimol/L: 15.4858

Surface and Volume Properties
Accessible surface: 521.447	Positive charged surface: 224.353	Negative charged surface: 288.925	Volume: 288.625
Hydrophobic surface: 431.297	Hydrophilic surface: 90.15

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:

MMs03072412
PUBCHEM-ZINC03757871