CHEMBRIDGE-ZINC04962642

MMsINC code: MMs00815844

• Type: Neutral
• Formula: C₁₀H₁₂O₈
• SMILES: OC(=O)C1CC(C(O)=O)C(CC1C(O)=O)C(O)=O
• InChI: InChI=1/C10H12O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h3-6H,1-2H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t3-,4-,5+,6+

Potential Energy
Epot(MMFF94)=19.4759 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 260.198 g/mol
• logS: 0.8478
• SlogP: -0.4166
• Reactive groups: 0

Topological Properties

• Globularity: 0.196162
• Sterimol/B1: 2.35427
• Sterimol/B2: 4.24143
• Sterimol/B3: 4.39144
• Sterimol/B4: 6.00751
• Sterimol/L: 11.6978

Surface and Volume Properties

• Accessible surface: 400.685
• Positive charged surface: 246.021
• Negative charged surface: 154.664
• Volume: 203.75
• Hydrophobic surface: 98.1768
• Hydrophilic surface: 302.5082

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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