MMsINC Database Search


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MMsINC code: MMs00628957

Type: Neutral
Formula: C₁₃H₂₃NO₃

SMILES:

OC(=O)CCCC(=O)NC1CCCCCCC1

InChI:

InChI=1/C13H23NO3/c15-12(9-6-10-13(16)17)14-11-7-4-2-1-3-5-8-11/h11H,1-10H2,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1151 kcal/mol

Physical Properties
Molecular Weight: 241.331 g/mol	logS: -2.22614	SlogP: 2.4704	Reactive groups: 0

Topological Properties
Globularity: 0.0828147	Sterimol/B1: 2.32111	Sterimol/B2: 3.20437	Sterimol/B3: 4.9034
Sterimol/B4: 5.03749	Sterimol/L: 15.5974

Surface and Volume Properties
Accessible surface: 485.133	Positive charged surface: 353.49	Negative charged surface: 131.643	Volume: 247.125
Hydrophobic surface: 348.902	Hydrophilic surface: 136.231

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00628958
CHEMBRIDGE-ZINC00475491