MMsINC Database Search


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MMsINC code: MMs00070157

Type: Ionized
Formula: C₁₇H₁₂NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)C)-c1ccccc1

InChI:

InChI=1/C17H13NO2/c1-11-7-8-15-13(9-11)14(17(19)20)10-16(18-15)12-5-3-2-4-6-12/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)=67.1802 kcal/mol

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

Topological Properties
Globularity: 0.0173942	Sterimol/B1: 2.56742	Sterimol/B2: 2.90439	Sterimol/B3: 3.78089
Sterimol/B4: 6.18536	Sterimol/L: 15.2048

Surface and Volume Properties
Accessible surface: 488.518	Positive charged surface: 236.631	Negative charged surface: 240.912	Volume: 255.875
Hydrophobic surface: 390.089	Hydrophilic surface: 98.429

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:

MMs00070156
ASINEX-ZINC00076295