NCID-ZINC01615348

MMsINC code: MMs02265025

• Type: Neutral
• Formula: C₇H₁₀O₅
• SMILES: O(C(=O)CC(=O)CCC(O)=O)C
• InChI: InChI=1/C7H10O5/c1-12-7(11)4-5(8)2-3-6(9)10/h2-4H2,1H3,(H,9,10)

Potential Energy
Epot(MMFF94)=9.73336 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.152 g/mol
• logS: 0.02834
• SlogP: -0.0166
• Reactive groups: 1

Topological Properties

• Globularity: 0.0262378
• Sterimol/B1: 2.37484
• Sterimol/B2: 2.37553
• Sterimol/B3: 2.74186
• Sterimol/B4: 3.22116
• Sterimol/L: 14.2742

Surface and Volume Properties

• Accessible surface: 375.485
• Positive charged surface: 264.46
• Negative charged surface: 111.026
• Volume: 154
• Hydrophobic surface: 206.253
• Hydrophilic surface: 169.232

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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