NCID-ZINC01687977

MMsINC code: MMs02320599

• Type: Neutral
• Formula: C₇H₁₂O₅
• SMILES: O(C(=O)CCC(O)=O)CCOC
• InChI: InChI=1/C7H12O5/c1-11-4-5-12-7(10)3-2-6(8)9/h2-5H2,1H3,(H,8,9)

Potential Energy
Epot(MMFF94)=8.13381 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.168 g/mol
• logS: 0.09897
• SlogP: 0.0408
• Reactive groups: 1

Topological Properties

• Globularity: 0.0337171
• Sterimol/B1: 2.29897
• Sterimol/B2: 2.43897
• Sterimol/B3: 3.14413
• Sterimol/B4: 4.72928
• Sterimol/L: 14.3589

Surface and Volume Properties

• Accessible surface: 397.246
• Positive charged surface: 305.2
• Negative charged surface: 92.0462
• Volume: 163.5
• Hydrophobic surface: 251.763
• Hydrophilic surface: 145.483

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