APOLLO-ZINC02388162

MMsINC code: MMs00052148

• Type: Ionized
• Formula: C₅H₁₀NO₃-
• SMILES: OC(C(N)(C(=O)[O-])C)C
• InChI: InChI=1/C5H11NO3/c1-3(7)5(2,6)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)/p-1/t3-,5-/m1/s1

Potential Energy
Epot(MMFF94)=35.4465 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.139 g/mol
• logS: 0.00993
• SlogP: -2.1655
• Reactive groups: 0

Topological Properties

• Globularity: 0.457947
• Sterimol/B1: 3.42356
• Sterimol/B2: 3.67187
• Sterimol/B3: 3.72128
• Sterimol/B4: 4.21513
• Sterimol/L: 8.55673

Surface and Volume Properties

• Accessible surface: 290.114
• Positive charged surface: 167.165
• Negative charged surface: 122.949
• Volume: 122.125
• Hydrophobic surface: 111.764
• Hydrophilic surface: 178.35

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1