MMsINC Database Search


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MMsINC code: MMs01072272

Type: Ionized
Formula: C₁₈H₁₄NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C

InChI:

InChI=1/C18H15NO2/c1-11-7-8-13(9-12(11)2)17-10-15(18(20)21)14-5-3-4-6-16(14)19-17/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)=70.8171 kcal/mol

Physical Properties
Molecular Weight: 276.315 g/mol	logS: -5.54629	SlogP: 2.88214	Reactive groups: 0

Topological Properties
Globularity: 0.0241363	Sterimol/B1: 2.39229	Sterimol/B2: 3.32206	Sterimol/B3: 5.17991
Sterimol/B4: 5.25697	Sterimol/L: 15.0848

Surface and Volume Properties
Accessible surface: 516.803	Positive charged surface: 258.045	Negative charged surface: 248.525	Volume: 273.25
Hydrophobic surface: 415.801	Hydrophilic surface: 101.002

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:

MMs01072271
CHEMSTAR-ZINC00035862