PUBCHEM-ZINC03869734

MMsINC code: MMs03078860

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=23.6017 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: 0.177063
• Sterimol/B1: 2.05554
• Sterimol/B2: 2.71044
• Sterimol/B3: 3.67749
• Sterimol/B4: 6.10912
• Sterimol/L: 11.4102

Surface and Volume Properties

• Accessible surface: 360.637
• Positive charged surface: 214.845
• Negative charged surface: 145.792
• Volume: 162.875
• Hydrophobic surface: 77.2201
• Hydrophilic surface: 283.4169

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