PUBCHEM-ZINC06255616

MMsINC code: MMs03641051

• Type: Neutral
• Formula: C₆H₁₃NO₂
• SMILES: O(C(=O)C(C)C)CCN
• InChI: InChI=1/C6H13NO2/c1-5(2)6(8)9-4-3-7/h5H,3-4,7H2,1-2H3

Potential Energy
Epot(MMFF94)=11.3609 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.175 g/mol
• logS: -0.10097
• SlogP: 0.1443
• Reactive groups: 0

Topological Properties

• Globularity: 0.0702915
• Sterimol/B1: 2.73733
• Sterimol/B2: 2.77861
• Sterimol/B3: 3.04289
• Sterimol/B4: 4.17903
• Sterimol/L: 10.8448

Surface and Volume Properties

• Accessible surface: 339.094
• Positive charged surface: 261.85
• Negative charged surface: 77.2437
• Volume: 140.25
• Hydrophobic surface: 210.162
• Hydrophilic surface: 128.932

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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