PUBCHEM-ZINC06092609

MMsINC code: MMs03538747

• Type: Neutral
• Formula: C₁₆H₁₈O₈
• SMILES: O(C(=O)\C=C\c1ccc(O)cc1)C1C(O)CC(O)(CC1O)C(O)=O
• InChI: InChI=1/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16-/m0/s1

Potential Energy
Epot(MMFF94)=90.0717 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.312 g/mol
• logS: -1.85108
• SlogP: -0.3515
• Reactive groups: 0

Topological Properties

• Globularity: 0.07187
• Sterimol/B1: 3.06781
• Sterimol/B2: 3.56998
• Sterimol/B3: 4.51798
• Sterimol/B4: 5.8842
• Sterimol/L: 16.363

Surface and Volume Properties

• Accessible surface: 562.598
• Positive charged surface: 348.021
• Negative charged surface: 214.577
• Volume: 293.75
• Hydrophobic surface: 293.964
• Hydrophilic surface: 268.634

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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