PUBCHEM-ZINC03138829

MMsINC code: MMs03000467

• Type: Ionized
• Formula: C₉H₁₈N+
• SMILES: [NH3+]C12CC(CCC1)CCC2
• InChI: InChI=1/C9H17N/c10-9-5-1-3-8(7-9)4-2-6-9/h8H,1-7,10H2/p+1/t8-,9-

Potential Energy
Epot(MMFF94)=21.9415 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.25 g/mol
• logS: -1.67081
• SlogP: 1.3412
• Reactive groups: 0

Topological Properties

• Globularity: 0.505457
• Sterimol/B1: 2.34646
• Sterimol/B2: 2.53886
• Sterimol/B3: 4.41483
• Sterimol/B4: 5.70672
• Sterimol/L: 8.59349

Surface and Volume Properties

• Accessible surface: 328.884
• Positive charged surface: 285.594
• Negative charged surface: 43.29
• Volume: 161.5
• Hydrophobic surface: 270.315
• Hydrophilic surface: 58.569

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