MMsINC Database Search


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MMsINC code: MMs02159618

Type: Ionized
Formula: C₁₃H₈NO₃-

SMILES:

O=C([O-])c1cc(cnc1)-c1ccc(cc1)C=O

InChI:

InChI=1/C13H9NO3/c15-8-9-1-3-10(4-2-9)11-5-12(13(16)17)7-14-6-11/h1-8H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3837 kcal/mol

Physical Properties
Molecular Weight: 226.211 g/mol	logS: -2.78908	SlogP: 0.9246	Reactive groups: 1

Topological Properties
Globularity: 0.0395941	Sterimol/B1: 2.26508	Sterimol/B2: 2.95127	Sterimol/B3: 3.30464
Sterimol/B4: 5.24016	Sterimol/L: 14.3412

Surface and Volume Properties
Accessible surface: 425.467	Positive charged surface: 225.71	Negative charged surface: 194.234	Volume: 210.375
Hydrophobic surface: 254.7	Hydrophilic surface: 170.767

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02159617
MAYBRIDGE-ZINC02548366