MMsINC Database Search


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MMsINC code: MMs03513039

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(CC)C(=O)NCCCCc1ccccc1

InChI:

InChI=1/C13H19NO2/c1-2-16-13(15)14-11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.41064 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.7135	SlogP: 2.75537	Reactive groups: 0

Topological Properties
Globularity: 0.0390972	Sterimol/B1: 3.03294	Sterimol/B2: 3.56046	Sterimol/B3: 3.61881
Sterimol/B4: 3.62373	Sterimol/L: 18.2787

Surface and Volume Properties
Accessible surface: 505.526	Positive charged surface: 352.19	Negative charged surface: 153.336	Volume: 238.125
Hydrophobic surface: 415.354	Hydrophilic surface: 90.172

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