PUBCHEM-ZINC03869726

MMsINC code: MMs03078852

• Type: Neutral
• Formula: C₇H₁₀O₇
• SMILES: OC(C(CC(O)=O)C(O)=O)(C(O)=O)C
• InChI: InChI=1/C7H10O7/c1-7(14,6(12)13)3(5(10)11)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)=20.9945 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: 0.150303
• Sterimol/B1: 2.08498
• Sterimol/B2: 3.05106
• Sterimol/B3: 3.59009
• Sterimol/B4: 6.27617
• Sterimol/L: 11.3111

Surface and Volume Properties

• Accessible surface: 359.338
• Positive charged surface: 215.161
• Negative charged surface: 144.177
• Volume: 162
• Hydrophobic surface: 78.4927
• Hydrophilic surface: 280.8453

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