MMsINC Database Search


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MMsINC code: MMs02891293

Type: Ionized
Formula: C₁₅H₁₀NO₂-

SMILES:

O=C([O-])c1ccc(cc1)-c1cc2c([nH]cc2)cc1

InChI:

InChI=1/C15H11NO2/c17-15(18)11-3-1-10(2-4-11)12-5-6-14-13(9-12)7-8-16-14/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)=49.8026 kcal/mol

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

Topological Properties
Globularity: 0.0357478	Sterimol/B1: 2.14215	Sterimol/B2: 2.99427	Sterimol/B3: 3.39392
Sterimol/B4: 5.07609	Sterimol/L: 15.2842

Surface and Volume Properties
Accessible surface: 449.88	Positive charged surface: 207.773	Negative charged surface: 231.673	Volume: 228
Hydrophobic surface: 308.122	Hydrophilic surface: 141.758

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

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Parent related molecule:

MMs02891292
PUBCHEM-ZINC02513027