MMsINC Database Search


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MMsINC code: MMs03262432

Type: Ionized
Formula: C₁₉H₁₄NO₂-

SMILES:

O=C([O-])c1nc(cc(c1)-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C19H15NO2/c1-13-7-9-14(10-8-13)16-11-17(15-5-3-2-4-6-15)20-18(12-16)19(21)22/h2-12H,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5605 kcal/mol

Physical Properties
Molecular Weight: 288.326 g/mol	logS: -5.80499	SlogP: 3.08752	Reactive groups: 0

Topological Properties
Globularity: 0.0353476	Sterimol/B1: 2.84167	Sterimol/B2: 3.20807	Sterimol/B3: 3.76437
Sterimol/B4: 7.94155	Sterimol/L: 15.9025

Surface and Volume Properties
Accessible surface: 544.817	Positive charged surface: 272.154	Negative charged surface: 262.407	Volume: 289.625
Hydrophobic surface: 442.619	Hydrophilic surface: 102.198

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:

MMs03262431
PUBCHEM-ZINC05416982