MMsINC Database Search


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MMsINC code: MMs00328829

Type: Ionized
Formula: C₁₂H₁₂NO₂-

SMILES:

O=C([O-])c1cc2c([nH]c(CC)c2C)cc1

InChI:

InChI=1/C12H13NO2/c1-3-10-7(2)9-6-8(12(14)15)4-5-11(9)13-10/h4-6,13H,3H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2339 kcal/mol

Physical Properties
Molecular Weight: 202.233 g/mol	logS: -2.58026	SlogP: 1.40219	Reactive groups: 0

Topological Properties
Globularity: 0.0474132	Sterimol/B1: 2.09876	Sterimol/B2: 3.51689	Sterimol/B3: 4.07531
Sterimol/B4: 4.71962	Sterimol/L: 13.5431

Surface and Volume Properties
Accessible surface: 416.308	Positive charged surface: 229.847	Negative charged surface: 180.462	Volume: 199.875
Hydrophobic surface: 280.744	Hydrophilic surface: 135.564

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:

MMs00328828
ASINEX-ZINC04384238