MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02520374

Type: Neutral
Formula: C₁₅H₂₅NO₄

SMILES:

O1CCN(CC1)C(=O)C(C(OCC)=O)C1CCCCC1

InChI:

InChI=1/C15H25NO4/c1-2-20-15(18)13(12-6-4-3-5-7-12)14(17)16-8-10-19-11-9-16/h12-13H,2-11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0568 kcal/mol

Physical Properties
Molecular Weight: 283.368 g/mol	logS: -3.24173	SlogP: 1.6048	Reactive groups: 0

Topological Properties
Globularity: 0.125446	Sterimol/B1: 2.50154	Sterimol/B2: 3.55243	Sterimol/B3: 3.7389
Sterimol/B4: 9.84946	Sterimol/L: 13.1549

Surface and Volume Properties
Accessible surface: 523.704	Positive charged surface: 420.043	Negative charged surface: 103.661	Volume: 282.75
Hydrophobic surface: 448.68	Hydrophilic surface: 75.024

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.