PUBCHEM-ZINC02047766

MMsINC code: MMs02865564

• Type: Neutral
• Formula: C₆H₁₂N-
• SMILES: [NH-]C1CCCCC1
• InChI: InChI=1/C6H12N/c7-6-4-2-1-3-5-6/h6-7H,1-5H2/q-1

Potential Energy
Epot(MMFF94)=5.00459 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 98.169 g/mol
• logS: -0.77743
• SlogP: 1.602
• Reactive groups: 0

Topological Properties

• Globularity: 0.260889
• Sterimol/B1: 2.57482
• Sterimol/B2: 3.09478
• Sterimol/B3: 3.53636
• Sterimol/B4: 4.12715
• Sterimol/L: 8.74684

Surface and Volume Properties

• Accessible surface: 278.254
• Positive charged surface: 210.927
• Negative charged surface: 67.3273
• Volume: 115.875
• Hydrophobic surface: 225.243
• Hydrophilic surface: 53.011

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 1
• Basic groups: 0
• 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