PUBCHEM-ZINC05133568

MMsINC code: MMs03208487

• Type: Ionized
• Formula: C₇H₁₄N+
• SMILES: [NH3+]CC=1CCCCC=1
• InChI: InChI=1/C7H13N/c8-6-7-4-2-1-3-5-7/h4H,1-3,5-6,8H2/p+1

Potential Energy
Epot(MMFF94)=-6.12472 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.196 g/mol
• logS: -1.02949
• SlogP: 0.7287
• Reactive groups: 0

Topological Properties

• Globularity: 0.148536
• Sterimol/B1: 2.76315
• Sterimol/B2: 3.05189
• Sterimol/B3: 3.60479
• Sterimol/B4: 3.811
• Sterimol/L: 9.95566

Surface and Volume Properties

• Accessible surface: 313.6
• Positive charged surface: 274.351
• Negative charged surface: 39.2499
• Volume: 134.5
• Hydrophobic surface: 221.819
• Hydrophilic surface: 91.781

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