PUBCHEM-ZINC06385315

MMsINC code: MMs03699545

• Type: Ionized
• Formula: C₅H₁₂NO₂+
• SMILES: OC(C[NH2+]CC)C=O
• InChI: InChI=1/C5H11NO2/c1-2-6-3-5(8)4-7/h4-6,8H,2-3H2,1H3/p+1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=11.4592 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.156 g/mol
• logS: 0.50969
• SlogP: -1.8705
• Reactive groups: 1

Topological Properties

• Globularity: 0.0995214
• Sterimol/B1: 2.86765
• Sterimol/B2: 2.91805
• Sterimol/B3: 3.0104
• Sterimol/B4: 3.47754
• Sterimol/L: 10.9155

Surface and Volume Properties

• Accessible surface: 311.605
• Positive charged surface: 242.802
• Negative charged surface: 68.8028
• Volume: 124.625
• Hydrophobic surface: 164.073
• Hydrophilic surface: 147.532

Pharmacophoric Properties

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