ACROSORGANICS-ZINC02015538

MMsINC code: MMs00012335

• Type: Tautomer
• Formula: C₇H₁₈N+
• SMILES: [NH3+]C(CCCCC)C
• InChI: InChI=1/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3/p+1/t7-/m0/s1

Potential Energy
Epot(MMFF94)=0.353239 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.228 g/mol
• logS: -1.65936
• SlogP: 1.1971
• Reactive groups: 0

Topological Properties

• Globularity: 0.0706123
• Sterimol/B1: 2.56817
• Sterimol/B2: 3.08769
• Sterimol/B3: 3.17689
• Sterimol/B4: 3.53552
• Sterimol/L: 12.3026

Surface and Volume Properties

• Accessible surface: 355.994
• Positive charged surface: 301.204
• Negative charged surface: 54.7892
• Volume: 150
• Hydrophobic surface: 254.167
• Hydrophilic surface: 101.827

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