NCID-ZINC01726454

MMsINC code: MMs02350149

• Type: Neutral
• Formula: C₈H₁₂O₇
• SMILES: OC(C(CC)C(O)=O)(CC(O)=O)C(O)=O
• InChI: InChI=1/C8H12O7/c1-2-4(6(11)12)8(15,7(13)14)3-5(9)10/h4,15H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-,8+/m0/s1

Potential Energy
Epot(MMFF94)=38.4463 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 220.177 g/mol
• logS: 0.14365
• SlogP: -0.6124
• Reactive groups: 0

Topological Properties

• Globularity: 0.246661
• Sterimol/B1: 2.28611
• Sterimol/B2: 3.53195
• Sterimol/B3: 4.25199
• Sterimol/B4: 5.61857
• Sterimol/L: 11.0472

Surface and Volume Properties

• Accessible surface: 377.449
• Positive charged surface: 239.595
• Negative charged surface: 137.854
• Volume: 179.125
• Hydrophobic surface: 102.117
• Hydrophilic surface: 275.332

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