MMsINC Database Search


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MMsINC code: MMs00629270

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O=C(C)c1cc(NC(=O)C2CCC2)ccc1

InChI:

InChI=1/C13H15NO2/c1-9(15)11-6-3-7-12(8-11)14-13(16)10-4-2-5-10/h3,6-8,10H,2,4-5H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7749 kcal/mol

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

Topological Properties
Globularity: 0.0488076	Sterimol/B1: 2.57624	Sterimol/B2: 3.29127	Sterimol/B3: 3.3462
Sterimol/B4: 6.4951	Sterimol/L: 12.9924

Surface and Volume Properties
Accessible surface: 445.577	Positive charged surface: 154.037	Negative charged surface: 124.912	Volume: 219
Hydrophobic surface: 369.943	Hydrophilic surface: 75.634

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.