NCID-ZINC01720138

MMsINC code: MMs02345129

• Type: Tautomer
• Formula: C₇H₁₄N+
• SMILES: [NH3+]C12CC(CC1)CC2
• InChI: InChI=1/C7H13N/c8-7-3-1-6(5-7)2-4-7/h6H,1-5,8H2/p+1/t6-,7-

Potential Energy
Epot(MMFF94)=30.3188 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.196 g/mol
• logS: -0.64037
• SlogP: 0.561
• Reactive groups: 0

Topological Properties

• Globularity: 0.474408
• Sterimol/B1: 2.40098
• Sterimol/B2: 3.04256
• Sterimol/B3: 3.6457
• Sterimol/B4: 4.90721
• Sterimol/L: 7.83244

Surface and Volume Properties

• Accessible surface: 296.182
• Positive charged surface: 248.132
• Negative charged surface: 48.0506
• Volume: 130.25
• Hydrophobic surface: 231.887
• Hydrophilic surface: 64.295

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