MMsINC Database Search


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MMsINC code: MMs01230784

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O=C(C)c1ccc(NC(=O)C2CCC2)cc1

InChI:

InChI=1/C13H15NO2/c1-9(15)10-5-7-12(8-6-10)14-13(16)11-3-2-4-11/h5-8,11H,2-4H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1608 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.72332	SlogP: 2.6278	Reactive groups: 0

Topological Properties
Globularity: 0.0478272	Sterimol/B1: 2.5156	Sterimol/B2: 3.04593	Sterimol/B3: 3.39317
Sterimol/B4: 5.34434	Sterimol/L: 14.3871

Surface and Volume Properties
Accessible surface: 447.015	Positive charged surface: 154.52	Negative charged surface: 127.258	Volume: 219.125
Hydrophobic surface: 372.857	Hydrophilic surface: 74.158

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.