MMsINC Database Search


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MMsINC code: MMs00866810

Type: Ionized
Formula: C₂₁H₁₄NO₂-

SMILES:

O=C([O-])c1c2[nH]c(c(c2ccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H15NO2/c23-21(24)17-13-7-12-16-18(14-8-3-1-4-9-14)19(22-20(16)17)15-10-5-2-6-11-15/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)=63.6793 kcal/mol

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

Topological Properties
Globularity: 0.0905791	Sterimol/B1: 2.27143	Sterimol/B2: 3.28265	Sterimol/B3: 3.50833
Sterimol/B4: 9.41917	Sterimol/L: 13.3636

Surface and Volume Properties
Accessible surface: 545.634	Positive charged surface: 271.944	Negative charged surface: 269.219	Volume: 306.625
Hydrophobic surface: 453.778	Hydrophilic surface: 91.856

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:

MMs00866809
CHEMDIV-ZINC01506669