ENAMINE-ZINC05291077

MMsINC code: MMs01607160

• Type: Ionized
• Formula: C₆H₁₄NO+
• SMILES: O=C(CC[NH+](C)C)C
• InChI: InChI=1/C6H13NO/c1-6(8)4-5-7(2)3/h4-5H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=8.4069 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.184 g/mol
• logS: 0.31533
• SlogP: -0.89
• Reactive groups: 1

Topological Properties

• Globularity: 0.0943607
• Sterimol/B1: 2.64961
• Sterimol/B2: 2.96897
• Sterimol/B3: 3.43424
• Sterimol/B4: 3.45507
• Sterimol/L: 10.8999

Surface and Volume Properties

• Accessible surface: 326.303
• Positive charged surface: 271.088
• Negative charged surface: 55.2155
• Volume: 136.375
• Hydrophobic surface: 230.29
• Hydrophilic surface: 96.013

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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