PUBCHEM-ZINC04096355

MMsINC code: MMs03089871

• Type: Neutral
• Formula: C₁₆H₁₈O₈
• SMILES: O(C1CC(O)(CC(O)C1O)C(O)=O)c1ccc(cc1)\C=C\C(O)=O
• InChI: InChI=1/C16H18O8/c17-11-7-16(23,15(21)22)8-12(14(11)20)24-10-4-1-9(2-5-10)3-6-13(18)19/h1-6,11-12,14,17,20,23H,7-8H2,(H,18,19)(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1

Potential Energy
Epot(MMFF94)=96.8872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.312 g/mol
• logS: -1.85108
• SlogP: -0.1369
• Reactive groups: 0

Topological Properties

• Globularity: 0.0740652
• Sterimol/B1: 2.57554
• Sterimol/B2: 3.41228
• Sterimol/B3: 4.99606
• Sterimol/B4: 5.2998
• Sterimol/L: 17.5568

Surface and Volume Properties

• Accessible surface: 554.278
• Positive charged surface: 337.007
• Negative charged surface: 217.271
• Volume: 294.25
• Hydrophobic surface: 262.948
• Hydrophilic surface: 291.33

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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