MMsINC Database Search


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MMsINC code: MMs00057262

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O=C1CCCc2c1ccc(NC(=O)C)c2

InChI:

InChI=1/C12H13NO2/c1-8(14)13-10-5-6-11-9(7-10)3-2-4-12(11)15/h5-7H,2-4H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8671 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.48025	SlogP: 2.16397	Reactive groups: 0

Topological Properties
Globularity: 0.035919	Sterimol/B1: 2.87245	Sterimol/B2: 2.95275	Sterimol/B3: 3.49446
Sterimol/B4: 4.69091	Sterimol/L: 13.3747

Surface and Volume Properties
Accessible surface: 407.246	Positive charged surface: 260.642	Negative charged surface: 146.604	Volume: 198.875
Hydrophobic surface: 317.308	Hydrophilic surface: 89.938

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

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Ions/Tautomers related molecules: no related molecules available.