MMsINC Database Search


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MMsINC code: MMs02688540

Type: Ionized
Formula: C₁₈H₁₄NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2C)-c1ccc(cc1)C

InChI:

InChI=1/C18H15NO2/c1-11-6-8-13(9-7-11)16-10-15(18(20)21)14-5-3-4-12(2)17(14)19-16/h3-10H,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)=71.7484 kcal/mol

Physical Properties
Molecular Weight: 276.315 g/mol	logS: -5.23284	SlogP: 2.88214	Reactive groups: 0

Topological Properties
Globularity: 0.00913199	Sterimol/B1: 2.44214	Sterimol/B2: 2.51788	Sterimol/B3: 4.82378
Sterimol/B4: 6.50816	Sterimol/L: 15.296

Surface and Volume Properties
Accessible surface: 506.909	Positive charged surface: 249.827	Negative charged surface: 246.728	Volume: 273.5
Hydrophobic surface: 408.81	Hydrophilic surface: 98.099

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:

MMs02688539
PUBCHEM-ZINC00477406