PUBCHEM-ZINC05178474

MMsINC code: MMs03220895

• Type: Ionized
• Formula: C₈H₁₃O₆-
• SMILES: O(C(=O)CCC(=O)[O-])CCOCCO
• InChI: InChI=1/C8H14O6/c9-3-4-13-5-6-14-8(12)2-1-7(10)11/h9H,1-6H2,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=16.0484 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 205.186 g/mol
• logS: 0.04106
• SlogP: -1.9314
• Reactive groups: 1

Topological Properties

• Globularity: 0.0569474
• Sterimol/B1: 3.10945
• Sterimol/B2: 3.24694
• Sterimol/B3: 3.99206
• Sterimol/B4: 4.02262
• Sterimol/L: 14.8914

Surface and Volume Properties

• Accessible surface: 439.771
• Positive charged surface: 304.601
• Negative charged surface: 135.169
• Volume: 183.125
• Hydrophobic surface: 252.3
• Hydrophilic surface: 187.471

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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