PUBCHEM-ZINC02572371

MMsINC code: MMs02903124

• Type: Neutral
• Formula: C₇H₁₀O₇
• SMILES: OC(C(C(O)=O)C)(CC(O)=O)C(O)=O
• InChI: InChI=1/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m0/s1

Potential Energy
Epot(MMFF94)=24.0958 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 206.15 g/mol
• logS: 0.65887
• SlogP: -1.0025
• Reactive groups: 0

Topological Properties

• Globularity: 0.180887
• Sterimol/B1: 2.02934
• Sterimol/B2: 2.72617
• Sterimol/B3: 3.66435
• Sterimol/B4: 6.17372
• Sterimol/L: 11.424

Surface and Volume Properties

• Accessible surface: 358.826
• Positive charged surface: 213.046
• Negative charged surface: 145.78
• Volume: 163.125
• Hydrophobic surface: 75.811
• Hydrophilic surface: 283.015

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1