MMsINC Database Search


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MMsINC code: MMs00829480

Type: Ionized
Formula: C₁₇H₁₂NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C17H13NO2/c1-11-6-8-12(9-7-11)16-10-14(17(19)20)13-4-2-3-5-15(13)18-16/h2-10H,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1411 kcal/mol

Physical Properties
Molecular Weight: 262.288 g/mol	logS: -5.07237	SlogP: 2.57372	Reactive groups: 0

Topological Properties
Globularity: 0.0166919	Sterimol/B1: 2.55898	Sterimol/B2: 2.88	Sterimol/B3: 4.24221
Sterimol/B4: 5.89375	Sterimol/L: 15.207

Surface and Volume Properties
Accessible surface: 484.531	Positive charged surface: 238.161	Negative charged surface: 236.23	Volume: 254.625
Hydrophobic surface: 385.21	Hydrophilic surface: 99.321

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:

MMs00829479
CHEMDIV-ZINC00035833