PUBCHEM-ZINC02584581

MMsINC code: MMs02904633

• Type: Ionized
• Formula: C₇H₁₃O₅-
• SMILES: O(CC(=O)[O-])CCOCCOC
• InChI: InChI=1/C7H14O5/c1-10-2-3-11-4-5-12-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=55.4707 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 177.176 g/mol
• logS: -0.27475
• SlogP: -1.5841
• Reactive groups: 0

Topological Properties

• Globularity: 0.0820917
• Sterimol/B1: 2.42749
• Sterimol/B2: 3.29973
• Sterimol/B3: 3.92317
• Sterimol/B4: 4.72742
• Sterimol/L: 14.0381

Surface and Volume Properties

• Accessible surface: 416.422
• Positive charged surface: 317.723
• Negative charged surface: 98.6998
• Volume: 167.75
• Hydrophobic surface: 294.759
• Hydrophilic surface: 121.663

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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