PUBCHEM-ZINC04202763

MMsINC code: MMs03099022

• Type: Ionized
• Formula: C₆H₁₂NO₂+
• SMILES: O(C(=O)C1CC[NH2+]C1)C
• InChI: InChI=1/C6H11NO2/c1-9-6(8)5-2-3-7-4-5/h5,7H,2-4H2,1H3/p+1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=2.68385 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.167 g/mol
• logS: 0.15165
• SlogP: -1.2573
• Reactive groups: 0

Topological Properties

• Globularity: 0.187389
• Sterimol/B1: 2.90843
• Sterimol/B2: 3.34305
• Sterimol/B3: 3.57329
• Sterimol/B4: 3.72321
• Sterimol/L: 10.1623

Surface and Volume Properties

• Accessible surface: 318.742
• Positive charged surface: 282.297
• Negative charged surface: 36.4446
• Volume: 132.75
• Hydrophobic surface: 221.643
• Hydrophilic surface: 97.099

Pharmacophoric Properties

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