PUBCHEM-ZINC03606265

MMsINC code: MMs03020321

• 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)=10.0036 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: 0.1869
• Sterimol/B1: 2.91134
• Sterimol/B2: 3.66994
• Sterimol/B3: 3.72572
• Sterimol/B4: 5.28376
• Sterimol/L: 10.3396

Surface and Volume Properties

• Accessible surface: 358.939
• Positive charged surface: 201.127
• Negative charged surface: 157.812
• Volume: 163.75
• Hydrophobic surface: 71.6615
• Hydrophilic surface: 287.2775

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