MMsINC Database Search


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MMsINC code: MMs00407012

Type: Ionized
Formula: C₁₂H₁₂NO₂-

SMILES:

O=C([O-])c1cc2c([nH]c(C)c2CC)cc1

InChI:

InChI=1/C12H13NO2/c1-3-9-7(2)13-11-5-4-8(12(14)15)6-10(9)11/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)=27.014 kcal/mol

Physical Properties
Molecular Weight: 202.233 g/mol	logS: -2.89371	SlogP: 1.40219	Reactive groups: 0

Topological Properties
Globularity: 0.0547039	Sterimol/B1: 2.15424	Sterimol/B2: 2.43263	Sterimol/B3: 3.42982
Sterimol/B4: 6.7398	Sterimol/L: 12.1102

Surface and Volume Properties
Accessible surface: 406.975	Positive charged surface: 224.374	Negative charged surface: 178.495	Volume: 199.5
Hydrophobic surface: 267.497	Hydrophilic surface: 139.478

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

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Parent related molecule:

MMs00407011
ASINEX-ZINC04942719