ACROSORGANICS-ZINC02031153

MMsINC code: MMs00012464

• Type: Tautomer
• Formula: C₅H₁₂N+
• SMILES: [NH2+]1CCCC1C
• InChI: InChI=1/C5H11N/c1-5-3-2-4-6-5/h5-6H,2-4H2,1H3/p+1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=7.45589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 86.158 g/mol
• logS: -0.21268
• SlogP: -0.2679
• Reactive groups: 0

Topological Properties

• Globularity: 0.239835
• Sterimol/B1: 2.69086
• Sterimol/B2: 3.12243
• Sterimol/B3: 3.16823
• Sterimol/B4: 3.63404
• Sterimol/L: 7.9412

Surface and Volume Properties

• Accessible surface: 270.464
• Positive charged surface: 234.707
• Negative charged surface: 35.7564
• Volume: 106.5
• Hydrophobic surface: 203.481
• Hydrophilic surface: 66.983

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