MMsINC Database Search


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MMsINC code: MMs02891289

Type: Ionized
Formula: C₁₅H₁₀NO₂-

SMILES:

O=C([O-])c1cc(ccc1)-c1cc2c([nH]cc2)cc1

InChI:

InChI=1/C15H11NO2/c17-15(18)13-3-1-2-10(9-13)11-4-5-14-12(8-11)6-7-16-14/h1-9,16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5134 kcal/mol

Physical Properties
Molecular Weight: 236.25 g/mol	logS: -4.33101	SlogP: 2.1984	Reactive groups: 0

Topological Properties
Globularity: 0.0445305	Sterimol/B1: 2.20087	Sterimol/B2: 2.44234	Sterimol/B3: 3.67019
Sterimol/B4: 6.13064	Sterimol/L: 14.9086

Surface and Volume Properties
Accessible surface: 444.605	Positive charged surface: 205.315	Negative charged surface: 229.252	Volume: 226.5
Hydrophobic surface: 304.569	Hydrophilic surface: 140.036

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:

MMs02891288
PUBCHEM-ZINC02513025