ENAMINE-ZINC03176927

MMsINC code: MMs01296112

• Type: Neutral
• Formula: C₇H₁₆N+
• SMILES: [NH3+]CC1(CCCC1)C
• InChI: InChI=1/C7H15N/c1-7(6-8)4-2-3-5-7/h2-6,8H2,1H3/p+1

Potential Energy
Epot(MMFF94)=18.3818 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.212 g/mol
• logS: -1.11843
• SlogP: 0.8086
• Reactive groups: 0

Topological Properties

• Globularity: 0.337676
• Sterimol/B1: 2.15085
• Sterimol/B2: 2.56341
• Sterimol/B3: 4.2656
• Sterimol/B4: 4.75428
• Sterimol/L: 9.20798

Surface and Volume Properties

• Accessible surface: 310.207
• Positive charged surface: 264.711
• Negative charged surface: 45.4962
• Volume: 138.25
• Hydrophobic surface: 229.162
• Hydrophilic surface: 81.045

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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