MMsINC Database Search


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MMsINC code: MMs00611801

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C13H19NO2/c1-4-10(5-2)13(15)14-11-6-8-12(16-3)9-7-11/h6-10H,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)=55.872 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -3.07869	SlogP: 3.0699	Reactive groups: 0

Topological Properties
Globularity: 0.0703504	Sterimol/B1: 2.39569	Sterimol/B2: 3.38387	Sterimol/B3: 3.65897
Sterimol/B4: 6.3009	Sterimol/L: 15.1276

Surface and Volume Properties
Accessible surface: 474.478	Positive charged surface: 337.718	Negative charged surface: 136.76	Volume: 233.625
Hydrophobic surface: 394.598	Hydrophilic surface: 79.88

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.