PUBCHEM-ZINC05020034

MMsINC code: MMs03190085

• Type: Ionized
• Formula: C₆H₁₄NO₂+
• SMILES: O(C(=O)CC([NH3+])C)CC
• InChI: InChI=1/C6H13NO2/c1-3-9-6(8)4-5(2)7/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=-8.03156 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.183 g/mol
• logS: -0.20202
• SlogP: -0.43
• Reactive groups: 1

Topological Properties

• Globularity: 0.0589173
• Sterimol/B1: 2.88549
• Sterimol/B2: 2.92026
• Sterimol/B3: 3.00789
• Sterimol/B4: 3.68633
• Sterimol/L: 11.9799

Surface and Volume Properties

• Accessible surface: 347.558
• Positive charged surface: 277.88
• Negative charged surface: 69.6774
• Volume: 143.25
• Hydrophobic surface: 217.417
• Hydrophilic surface: 130.141

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