PUBCHEM-ZINC01841122

MMsINC code: MMs02821611

• Type: Ionized
• Formula: C₈H₁₈NO₂+
• SMILES: O(C(=O)C[NH+](CC)CC)CC
• InChI: InChI=1/C8H17NO2/c1-4-9(5-2)7-8(10)11-6-3/h4-7H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=19.6058 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.237 g/mol
• logS: -0.85384
• SlogP: -0.5258
• Reactive groups: 1

Topological Properties

• Globularity: 0.0937301
• Sterimol/B1: 2.15995
• Sterimol/B2: 2.55433
• Sterimol/B3: 3.65811
• Sterimol/B4: 6.74312
• Sterimol/L: 12.1502

Surface and Volume Properties

• Accessible surface: 403.886
• Positive charged surface: 313.95
• Negative charged surface: 89.9356
• Volume: 182
• Hydrophobic surface: 290.618
• Hydrophilic surface: 113.268

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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