APOLLO-ZINC02019854

MMsINC code: MMs00050128

• Type: Ionized
• Formula: C₅H₁₂NO₂+
• SMILES: O(C(=O)CCC[NH3+])C
• InChI: InChI=1/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=-0.128245 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.156 g/mol
• logS: 0.25063
• SlogP: -0.8185
• Reactive groups: 1

Topological Properties

• Globularity: 0.0506287
• Sterimol/B1: 2.38466
• Sterimol/B2: 2.3865
• Sterimol/B3: 2.78285
• Sterimol/B4: 3.12879
• Sterimol/L: 11.7603

Surface and Volume Properties

• Accessible surface: 319.839
• Positive charged surface: 278.73
• Negative charged surface: 41.1084
• Volume: 125
• Hydrophobic surface: 194.524
• Hydrophilic surface: 125.315

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