MMsINC Database Search


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MMsINC code: MMs03000017

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

OCCCCC(=O)NCCc1ccccc1

InChI:

InChI=1/C13H19NO2/c15-11-5-4-8-13(16)14-10-9-12-6-2-1-3-7-12/h1-3,6-7,15H,4-5,8-11H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0149 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -1.6754	SlogP: 1.50787	Reactive groups: 0

Topological Properties
Globularity: 0.0431544	Sterimol/B1: 2.11645	Sterimol/B2: 3.61725	Sterimol/B3: 3.62166
Sterimol/B4: 4.0627	Sterimol/L: 18.0515

Surface and Volume Properties
Accessible surface: 500.252	Positive charged surface: 352.434	Negative charged surface: 147.818	Volume: 237.625
Hydrophobic surface: 397.656	Hydrophilic surface: 102.596

Pharmacophoric Properties
Hydrogen bond donors: 2	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.