MMsINC Database Search


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MMsINC code: MMs02217373

Type: Tautomer
Formula: C₁₂H₁₅NO₂

SMILES:

O=C(CC(=O)NCCc1ccccc1)C

InChI:

InChI=1/C12H15NO2/c1-10(14)9-12(15)13-8-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1062 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.81311	SlogP: 1.32437	Reactive groups: 1

Topological Properties
Globularity: 0.0517938	Sterimol/B1: 3.25952	Sterimol/B2: 3.52263	Sterimol/B3: 3.62004
Sterimol/B4: 3.62105	Sterimol/L: 15.7794

Surface and Volume Properties
Accessible surface: 457.54	Positive charged surface: 290.518	Negative charged surface: 167.022	Volume: 212.875
Hydrophobic surface: 374.112	Hydrophilic surface: 83.428

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:

Parent related molecule:

MMs02217370
NCID-ZINC00564133