MMsINC Database Search


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MMsINC code: MMs03070490

Type: Ionized
Formula: C₁₈H₁₆NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1-c1ccc(cc1C)C)cccc2

InChI:

InChI=1/C18H17NO2/c1-11-7-8-13(12(2)9-11)18-15(10-17(20)21)14-5-3-4-6-16(14)19-18/h3-9,19H,10H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5174 kcal/mol

Physical Properties
Molecular Weight: 278.331 g/mol	logS: -5.30912	SlogP: 2.74411	Reactive groups: 0

Topological Properties
Globularity: 0.0875591	Sterimol/B1: 2.69607	Sterimol/B2: 3.88608	Sterimol/B3: 4.56519
Sterimol/B4: 5.44356	Sterimol/L: 14.8631

Surface and Volume Properties
Accessible surface: 507.141	Positive charged surface: 275.9	Negative charged surface: 227.315	Volume: 277.625
Hydrophobic surface: 417.076	Hydrophilic surface: 90.065

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:

MMs03070489
PUBCHEM-ZINC03752849