NCID-ZINC01726453

MMsINC code: MMs02350147

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=22.4387 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: 0.144258
• Sterimol/B1: 2.90935
• Sterimol/B2: 3.5741
• Sterimol/B3: 3.94215
• Sterimol/B4: 4.86202
• Sterimol/L: 11.6478

Surface and Volume Properties

• Accessible surface: 381.398
• Positive charged surface: 235.299
• Negative charged surface: 146.099
• Volume: 179.625
• Hydrophobic surface: 108.945
• Hydrophilic surface: 272.453

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