MMsINC Database Search


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MMsINC code: MMs02627576

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6891 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.63935	SlogP: 2.6136	Reactive groups: 0

Topological Properties
Globularity: 0.0851489	Sterimol/B1: 2.17794	Sterimol/B2: 2.75798	Sterimol/B3: 4.13022
Sterimol/B4: 7.15302	Sterimol/L: 14.1144

Surface and Volume Properties
Accessible surface: 469.393	Positive charged surface: 331.506	Negative charged surface: 137.887	Volume: 234.75
Hydrophobic surface: 396.602	Hydrophilic surface: 72.791

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.