ACROSORGANICS-ZINC03643847

MMsINC code: MMs00015053

• Type: Neutral
• Formula: C₇H₁₆N+
• SMILES: [NH2+]1CCCCCCC1
• InChI: InChI=1/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2/p+1

Potential Energy
Epot(MMFF94)=15.0668 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.212 g/mol
• logS: -0.80423
• SlogP: 0.5139
• Reactive groups: 0

Topological Properties

• Globularity: 0.346678
• Sterimol/B1: 2.80026
• Sterimol/B2: 2.96667
• Sterimol/B3: 3.1894
• Sterimol/B4: 5.47109
• Sterimol/L: 8.38151

Surface and Volume Properties

• Accessible surface: 304.393
• Positive charged surface: 273.841
• Negative charged surface: 30.5518
• Volume: 140
• Hydrophobic surface: 257.71
• Hydrophilic surface: 46.683

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