MMsINC Database Search


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MMsINC code: MMs00722113

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(CC(=O)NC(CCC)C)c1ccccc1

InChI:

InChI=1/C13H19NO2/c1-3-7-11(2)14-13(15)10-16-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3596 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.97924	SlogP: 2.3702	Reactive groups: 0

Topological Properties
Globularity: 0.0545424	Sterimol/B1: 2.35961	Sterimol/B2: 2.79439	Sterimol/B3: 3.72892
Sterimol/B4: 6.58409	Sterimol/L: 15.669

Surface and Volume Properties
Accessible surface: 491.061	Positive charged surface: 324.153	Negative charged surface: 166.908	Volume: 237.75
Hydrophobic surface: 399.354	Hydrophilic surface: 91.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.