MMsINC Database Search


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MMsINC code: MMs00356940

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

O=C(CC(=O)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H11NO2/c1-8(14)6-12(15)10-7-13-11-5-3-2-4-9(10)11/h2-5,7,13H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9013 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -2.20032	SlogP: 2.3297	Reactive groups: 1

Topological Properties
Globularity: 0.0113905	Sterimol/B1: 2.37524	Sterimol/B2: 2.37597	Sterimol/B3: 3.91
Sterimol/B4: 4.49331	Sterimol/L: 13.7465

Surface and Volume Properties
Accessible surface: 409.962	Positive charged surface: 228.08	Negative charged surface: 176.194	Volume: 197.125
Hydrophobic surface: 300.136	Hydrophilic surface: 109.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00356942 ASINEX-ZINC04637492	MMs00356944 ASINEX-ZINC04637492	MMs00356943 ASINEX-ZINC04637492
MMs00356941 ASINEX-ZINC04637492