MMsINC Database Search


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MMsINC code: MMs00003472

Type: Ionized
Formula: C₁₂H₁₂NO₂-

SMILES:

O=C([O-])CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6068 kcal/mol

Physical Properties
Molecular Weight: 202.233 g/mol	logS: -2.04979	SlogP: 1.24047	Reactive groups: 0

Topological Properties
Globularity: 0.0713708	Sterimol/B1: 2.55695	Sterimol/B2: 2.97547	Sterimol/B3: 4.01262
Sterimol/B4: 6.56937	Sterimol/L: 13.6829

Surface and Volume Properties
Accessible surface: 417.822	Positive charged surface: 237.264	Negative charged surface: 176.465	Volume: 199.875
Hydrophobic surface: 273.428	Hydrophilic surface: 144.394

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:

MMs00003471
ACROSORGANICS-ZINC00057378