ACROSORGANICS-ZINC01683612

MMsINC code: MMs00010844

• Type: Neutral
• Formula: C₆H₁₃NO₂
• SMILES: O(C(=O)C)CCN(C)C
• InChI: InChI=1/C6H13NO2/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3

Potential Energy
Epot(MMFF94)=20.6635 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.175 g/mol
• logS: 0.09604
• SlogP: 0.1111
• Reactive groups: 0

Topological Properties

• Globularity: 0.155213
• Sterimol/B1: 2.81315
• Sterimol/B2: 3.15697
• Sterimol/B3: 3.62403
• Sterimol/B4: 3.95922
• Sterimol/L: 10.8463

Surface and Volume Properties

• Accessible surface: 343.308
• Positive charged surface: 283.387
• Negative charged surface: 59.9214
• Volume: 142.875
• Hydrophobic surface: 298.086
• Hydrophilic surface: 45.222

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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