MMsINC Database Search


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MMsINC code: MMs00591359

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C13H19NO2/c1-9(2)13(15)14-11-5-7-12(8-6-11)16-10(3)4/h5-10H,1-4H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6009 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.70267	SlogP: 3.0683	Reactive groups: 0

Topological Properties
Globularity: 0.0395149	Sterimol/B1: 2.23512	Sterimol/B2: 2.88083	Sterimol/B3: 3.35308
Sterimol/B4: 6.04095	Sterimol/L: 15.0329

Surface and Volume Properties
Accessible surface: 474.303	Positive charged surface: 320.503	Negative charged surface: 153.8	Volume: 235.625
Hydrophobic surface: 357.218	Hydrophilic surface: 117.085

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.