PUBCHEM-ZINC05452567

MMsINC code: MMs03273276

• Type: Neutral
• Formula: C₁₅H₂₀O₇
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1OC(C)(C)c1ccccc1
• InChI: InChI=1/C15H20O7/c1-15(2,8-6-4-3-5-7-8)22-14-11(18)9(16)10(17)12(21-14)13(19)20/h3-7,9-12,14,16-18H,1-2H3,(H,19,20)/t9-,10-,11+,12-,14-/m0/s1

Potential Energy
Epot(MMFF94)=102.854 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.318 g/mol
• logS: -1.71593
• SlogP: 0.142
• Reactive groups: 0

Topological Properties

• Globularity: 0.107884
• Sterimol/B1: 2.90745
• Sterimol/B2: 3.61453
• Sterimol/B3: 3.89747
• Sterimol/B4: 6.3773
• Sterimol/L: 14.6319

Surface and Volume Properties

• Accessible surface: 516.093
• Positive charged surface: 318.554
• Negative charged surface: 197.539
• Volume: 279.5
• Hydrophobic surface: 285.518
• Hydrophilic surface: 230.575

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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