NCID-ZINC04536512

MMsINC code: MMs02390367

• Type: Tautomer
• Formula: C₈H₁₈N+
• SMILES: [NH3+]C1CC(CCC1C)C
• InChI: InChI=1/C8H17N/c1-6-3-4-7(2)8(9)5-6/h6-8H,3-5,9H2,1-2H3/p+1/t6-,7-,8-/m1/s1

Potential Energy
Epot(MMFF94)=10.9942 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.239 g/mol
• logS: -1.44564
• SlogP: 1.053
• Reactive groups: 0

Topological Properties

• Globularity: 0.14233
• Sterimol/B1: 2.86878
• Sterimol/B2: 2.97005
• Sterimol/B3: 3.8218
• Sterimol/B4: 4.3811
• Sterimol/L: 10.104

Surface and Volume Properties

• Accessible surface: 335.265
• Positive charged surface: 286.973
• Negative charged surface: 48.2922
• Volume: 157.625
• Hydrophobic surface: 240.977
• Hydrophilic surface: 94.288

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1