MMsINC Database Search


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MMsINC code: MMs02313859

Type: Ionized
Formula: C₁₆H₁₂NO₂-

SMILES:

O=C([O-])c1ccccc1Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H13NO2/c18-16(19)14-7-2-1-5-11(14)9-12-10-17-15-8-4-3-6-13(12)15/h1-8,10,17H,9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1485 kcal/mol

Physical Properties
Molecular Weight: 250.277 g/mol	logS: -3.70756	SlogP: 2.12217	Reactive groups: 0

Topological Properties
Globularity: 0.154761	Sterimol/B1: 2.56825	Sterimol/B2: 2.97314	Sterimol/B3: 4.18598
Sterimol/B4: 6.73823	Sterimol/L: 12.0669

Surface and Volume Properties
Accessible surface: 455.906	Positive charged surface: 226.742	Negative charged surface: 224.917	Volume: 246
Hydrophobic surface: 347.239	Hydrophilic surface: 108.667

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:

MMs02313858
NCID-ZINC01679239