ENAMINE-ZINC02004473

MMsINC code: MMs01247503

• Type: Neutral
• Formula: C₆H₁₀O₄
• SMILES: O(C(=O)CCC(O)=O)CC
• InChI: InChI=1/C6H10O4/c1-2-10-6(9)4-3-5(7)8/h2-4H2,1H3,(H,7,8)

Potential Energy
Epot(MMFF94)=-5.21901 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.142 g/mol
• logS: -0.0856
• SlogP: 0.4143
• Reactive groups: 1

Topological Properties

• Globularity: 0.0343409
• Sterimol/B1: 2.37505
• Sterimol/B2: 2.37565
• Sterimol/B3: 2.78768
• Sterimol/B4: 3.70102
• Sterimol/L: 13.0419

Surface and Volume Properties

• Accessible surface: 344.819
• Positive charged surface: 232.074
• Negative charged surface: 112.745
• Volume: 136.5
• Hydrophobic surface: 184.17
• Hydrophilic surface: 160.649

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• 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