MMsINC Database Search


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MMsINC code: MMs01300092

Type: Ionized
Formula: C₂₁H₁₄NO₂-

SMILES:

O=C([O-])c1cc2c([nH]c(c2-c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C21H15NO2/c23-21(24)16-11-12-18-17(13-16)19(14-7-3-1-4-8-14)20(22-18)15-9-5-2-6-10-15/h1-13,22H,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3743 kcal/mol

Physical Properties
Molecular Weight: 312.348 g/mol	logS: -6.72619	SlogP: 3.8654	Reactive groups: 0

Topological Properties
Globularity: 0.0826266	Sterimol/B1: 2.48669	Sterimol/B2: 3.17508	Sterimol/B3: 3.73169
Sterimol/B4: 9.06174	Sterimol/L: 15.5891

Surface and Volume Properties
Accessible surface: 549.473	Positive charged surface: 272.749	Negative charged surface: 272.002	Volume: 306.625
Hydrophobic surface: 439.586	Hydrophilic surface: 109.887

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:

MMs01300091
ENAMINE-ZINC03188038