MMsINC Database Search


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MMsINC code: MMs02301195

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

OC(=O)C1(NCCC1)c1ccc(cc1)C

InChI:

InChI=1/C12H15NO2/c1-9-3-5-10(6-4-9)12(11(14)15)7-2-8-13-12/h3-6,13H,2,7-8H2,1H3,(H,14,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4931 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.14752	SlogP: 1.96982	Reactive groups: 0

Topological Properties
Globularity: 0.183483	Sterimol/B1: 3.40076	Sterimol/B2: 3.5576	Sterimol/B3: 4.46002
Sterimol/B4: 4.49048	Sterimol/L: 11.9158

Surface and Volume Properties
Accessible surface: 416.992	Positive charged surface: 275.393	Negative charged surface: 141.599	Volume: 206
Hydrophobic surface: 324.919	Hydrophilic surface: 92.073

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.