ENAMINE-ZINC05291077

MMsINC code: MMs01607159

• Type: Neutral
• Formula: C₆H₁₃NO
• SMILES: O=C(CCN(C)C)C
• InChI: InChI=1/C6H13NO/c1-6(8)4-5-7(2)3/h4-5H2,1-3H3

Potential Energy
Epot(MMFF94)=12.6623 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.176 g/mol
• logS: 0.29094
• SlogP: 0.5271
• Reactive groups: 1

Topological Properties

• Globularity: 0.0803995
• Sterimol/B1: 2.79635
• Sterimol/B2: 2.83698
• Sterimol/B3: 3.3395
• Sterimol/B4: 3.38695
• Sterimol/L: 10.8354

Surface and Volume Properties

• Accessible surface: 321.143
• Positive charged surface: 262.377
• Negative charged surface: 58.7661
• Volume: 133.25
• Hydrophobic surface: 280.927
• Hydrophilic surface: 40.216

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