MMsINC Database Search


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MMsINC code: MMs02230269

Type: Ionized
Formula: C₁₅H₁₁ClNO₂-

SMILES:

Clc1ccc(cc1)/C(=C\c1cc(N)ccc1)/C(=O)[O-]

InChI:

InChI=1/C15H12ClNO2/c16-12-6-4-11(5-7-12)14(15(18)19)9-10-2-1-3-13(17)8-10/h1-9H,17H2,(H,18,19)/p-1/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4239 kcal/mol

Physical Properties
Molecular Weight: 272.711 g/mol	logS: -4.35321	SlogP: 2.2127	Reactive groups: 0

Topological Properties
Globularity: 0.265122	Sterimol/B1: 3.137	Sterimol/B2: 4.58811	Sterimol/B3: 5.00358
Sterimol/B4: 6.44412	Sterimol/L: 11.0313

Surface and Volume Properties
Accessible surface: 482.158	Positive charged surface: 231.953	Negative charged surface: 250.204	Volume: 251.625
Hydrophobic surface: 337.182	Hydrophilic surface: 144.976

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:

MMs02230268
NCID-ZINC01569680