PUBCHEM-ZINC05161358

MMsINC code: MMs03216805

• Type: Ionized
• Formula: C₆H₁₄NO₃+
• SMILES: O(C(=O)C)CC[NH2+]CCO
• InChI: InChI=1/C6H13NO3/c1-6(9)10-5-3-7-2-4-8/h7-8H,2-5H2,1H3/p+1

Potential Energy
Epot(MMFF94)=10.279 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.182 g/mol
• logS: 0.45392
• SlogP: -1.8948
• Reactive groups: 0

Topological Properties

• Globularity: 0.109868
• Sterimol/B1: 2.36594
• Sterimol/B2: 2.98933
• Sterimol/B3: 3.43094
• Sterimol/B4: 5.06189
• Sterimol/L: 11.8452

Surface and Volume Properties

• Accessible surface: 371.478
• Positive charged surface: 299.278
• Negative charged surface: 72.2001
• Volume: 149.625
• Hydrophobic surface: 251.096
• Hydrophilic surface: 120.382

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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