PUBCHEM-ZINC04202770

MMsINC code: MMs03099031

• Type: Neutral
• Formula: C₇H₁₃NO₂
• SMILES: O(C(=O)C1CNCC1C)C
• InChI: InChI=1/C7H13NO2/c1-5-3-8-4-6(5)7(9)10-2/h5-6,8H,3-4H2,1-2H3/t5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=14.8788 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.186 g/mol
• logS: -0.07451
• SlogP: 0.0149
• Reactive groups: 0

Topological Properties

• Globularity: 0.119093
• Sterimol/B1: 2.20464
• Sterimol/B2: 2.68183
• Sterimol/B3: 3.17508
• Sterimol/B4: 5.70714
• Sterimol/L: 10.3521

Surface and Volume Properties

• Accessible surface: 341.13
• Positive charged surface: 283.184
• Negative charged surface: 57.9459
• Volume: 149
• Hydrophobic surface: 254.447
• Hydrophilic surface: 86.683

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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