MMsINC Database Search


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

MMsINC code: MMs02461198

Type: Neutral
Formula: C₈H₁₅NO₂

SMILES:

O1C(C(C)(C)C)C(NC1=O)C

InChI:

InChI=1/C8H15NO2/c1-5-6(8(2,3)4)11-7(10)9-5/h5-6H,1-4H3,(H,9,10)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.649 kcal/mol

Physical Properties
Molecular Weight: 157.213 g/mol	logS: -1.2485	SlogP: 1.5294	Reactive groups: 0

Topological Properties
Globularity: 0.302041	Sterimol/B1: 2.37058	Sterimol/B2: 3.04573	Sterimol/B3: 3.67886
Sterimol/B4: 6.1823	Sterimol/L: 9.20522

Surface and Volume Properties
Accessible surface: 339.352	Positive charged surface: 223.153	Negative charged surface: 116.2	Volume: 162.75
Hydrophobic surface: 181.012	Hydrophilic surface: 158.34

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