ACROSORGANICS-ZINC02041177

MMsINC code: MMs00012755

• Type: Neutral
• Formula: C₅H₁₄N+
• SMILES: [NH3+]CC(CC)C
• InChI: InChI=1/C5H13N/c1-3-5(2)4-6/h5H,3-4,6H2,1-2H3/p+1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=3.84841 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 88.174 g/mol
• logS: -0.50348
• SlogP: 0.2744
• Reactive groups: 0

Topological Properties

• Globularity: 0.156158
• Sterimol/B1: 2.57888
• Sterimol/B2: 3.10149
• Sterimol/B3: 3.16276
• Sterimol/B4: 3.6808
• Sterimol/L: 9.48903

Surface and Volume Properties

• Accessible surface: 290.611
• Positive charged surface: 246.59
• Negative charged surface: 44.0211
• Volume: 115.125
• Hydrophobic surface: 179.103
• Hydrophilic surface: 111.508

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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