MMsINC Database Search


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MMsINC code: MMs02241329

Type: Tautomer
Formula: C₁₂H₁₅NO₂

SMILES:

O=C(CCC)CC(=O)Nc1ccccc1

InChI:

InChI=1/C12H15NO2/c1-2-6-11(14)9-12(15)13-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9751 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.52459	SlogP: 2.3844	Reactive groups: 1

Topological Properties
Globularity: 0.023115	Sterimol/B1: 2.56567	Sterimol/B2: 3.03465	Sterimol/B3: 3.80103
Sterimol/B4: 3.9798	Sterimol/L: 15.657

Surface and Volume Properties
Accessible surface: 447.763	Positive charged surface: 292.328	Negative charged surface: 155.435	Volume: 210.375
Hydrophobic surface: 359.283	Hydrophilic surface: 88.48

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:

MMs02241326
NCID-ZINC01584768