PUBCHEM-ZINC05650419

MMsINC code: MMs03336674

• Type: Ionized
• Formula: C₆H₁₄NO₂+
• SMILES: O(C(=O)CC[NH2+]CC)C
• InChI: InChI=1/C6H13NO2/c1-3-7-5-4-6(8)9-2/h7H,3-5H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=-3.70258 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.183 g/mol
• logS: 0.04961
• SlogP: -0.8672
• Reactive groups: 1

Topological Properties

• Globularity: 0.0429835
• Sterimol/B1: 2.38574
• Sterimol/B2: 2.38627
• Sterimol/B3: 2.39609
• Sterimol/B4: 3.43298
• Sterimol/L: 13.1493

Surface and Volume Properties

• Accessible surface: 349.667
• Positive charged surface: 290.056
• Negative charged surface: 59.6109
• Volume: 145.125
• Hydrophobic surface: 249.051
• Hydrophilic surface: 100.616

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