MMsINC Database Search


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MMsINC code: MMs02332624

Type: Ionized
Formula: C₂₀H₁₂NO₂-

SMILES:

O=C([O-])c1cc(nc2c1ccc1c2cccc1)-c1ccccc1

InChI:

InChI=1/C20H13NO2/c22-20(23)17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9838 kcal/mol

Physical Properties
Molecular Weight: 298.321 g/mol	logS: -6.47633	SlogP: 3.4185	Reactive groups: 0

Topological Properties
Globularity: 0.0168472	Sterimol/B1: 2.65241	Sterimol/B2: 2.68822	Sterimol/B3: 4.02637
Sterimol/B4: 7.85239	Sterimol/L: 14.6129

Surface and Volume Properties
Accessible surface: 508.798	Positive charged surface: 233.268	Negative charged surface: 258.587	Volume: 287.25
Hydrophobic surface: 412.571	Hydrophilic surface: 96.227

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:

MMs02332623
NCID-ZINC01703597