MMsINC Database Search


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MMsINC code: MMs00060301

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C13H19NO2/c1-4-10(3)13(15)14-11-6-8-12(9-7-11)16-5-2/h6-10H,4-5H2,1-3H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8801 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.89068	SlogP: 3.0699	Reactive groups: 0

Topological Properties
Globularity: 0.036657	Sterimol/B1: 2.33363	Sterimol/B2: 3.24228	Sterimol/B3: 4.14825
Sterimol/B4: 4.19997	Sterimol/L: 16.7081

Surface and Volume Properties
Accessible surface: 485.619	Positive charged surface: 330.115	Negative charged surface: 155.504	Volume: 236.125
Hydrophobic surface: 380.444	Hydrophilic surface: 105.175

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.