PUBCHEM-ZINC02015660

MMsINC code: MMs02851930

• Type: Ionized
• Formula: C₆H₁₄NO₂+
• SMILES: O(C(=O)C)CC([NH3+])CC
• InChI: InChI=1/C6H13NO2/c1-3-6(7)4-9-5(2)8/h6H,3-4,7H2,1-2H3/p+1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=6.45606 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.183 g/mol
• logS: -0.20202
• SlogP: -0.43
• Reactive groups: 0

Topological Properties

• Globularity: 0.0757045
• Sterimol/B1: 2.56384
• Sterimol/B2: 3.10685
• Sterimol/B3: 3.32271
• Sterimol/B4: 3.42656
• Sterimol/L: 12.0767

Surface and Volume Properties

• Accessible surface: 348.149
• Positive charged surface: 264.77
• Negative charged surface: 83.3797
• Volume: 141.625
• Hydrophobic surface: 226.218
• Hydrophilic surface: 121.931

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