MMsINC Database Search


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MMsINC code: MMs03152885

Type: Ionized
Formula: C₁₇H₁₄NO₂-

SMILES:

O=C([O-])Cn1c2c(cccc2)c(-c2ccccc2)c1C

InChI:

InChI=1/C17H15NO2/c1-12-17(13-7-3-2-4-8-13)14-9-5-6-10-15(14)18(12)11-16(19)20/h2-10H,11H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8286 kcal/mol

Physical Properties
Molecular Weight: 264.304 g/mol	logS: -4.56485	SlogP: 2.63302	Reactive groups: 0

Topological Properties
Globularity: 0.107416	Sterimol/B1: 2.13064	Sterimol/B2: 2.87293	Sterimol/B3: 4.07899
Sterimol/B4: 8.43036	Sterimol/L: 13.6219

Surface and Volume Properties
Accessible surface: 484.978	Positive charged surface: 249.406	Negative charged surface: 231.42	Volume: 261.5
Hydrophobic surface: 401.795	Hydrophilic surface: 83.183

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03152884
PUBCHEM-ZINC04676258