MMsINC Database Search


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

MMsINC code: MMs00016682

Type: Neutral
Formula: C₈H₁₅NO₂

SMILES:

OC(=O)C1CCCCCC1N

InChI:

InChI=1/C8H15NO2/c9-7-5-3-1-2-4-6(7)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4489 kcal/mol

Physical Properties
Molecular Weight: 157.213 g/mol	logS: -0.81881	SlogP: 0.9786	Reactive groups: 0

Topological Properties
Globularity: 0.229099	Sterimol/B1: 2.80268	Sterimol/B2: 3.27725	Sterimol/B3: 3.33889
Sterimol/B4: 4.94066	Sterimol/L: 9.78751

Surface and Volume Properties
Accessible surface: 333.819	Positive charged surface: 251.114	Negative charged surface: 82.705	Volume: 157.25
Hydrophobic surface: 205.314	Hydrophilic surface: 128.505

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.