ACROSORGANICS-ZINC02384729

MMsINC code: MMs00013477

• Type: Tautomer
• Formula: C₇H₁₈N+
• SMILES: [NH2+](C(C)(C)C)C(C)C
• InChI: InChI=1/C7H17N/c1-6(2)8-7(3,4)5/h6,8H,1-5H3/p+1

Potential Energy
Epot(MMFF94)=17.2334 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.228 g/mol
• logS: -0.96914
• SlogP: 0.7567
• Reactive groups: 0

Topological Properties

• Globularity: 0.285314
• Sterimol/B1: 2.35324
• Sterimol/B2: 3.27789
• Sterimol/B3: 3.40046
• Sterimol/B4: 4.94191
• Sterimol/L: 9.45189

Surface and Volume Properties

• Accessible surface: 330.045
• Positive charged surface: 249.37
• Negative charged surface: 80.6752
• Volume: 152.75
• Hydrophobic surface: 233.33
• Hydrophilic surface: 96.715

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