PUBCHEM-ZINC06092507

MMsINC code: MMs03538622

• Type: Neutral
• Formula: C₁₅H₁₆O₉
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1Oc1cc(ccc1)\C=C\C(O)=O
• InChI: InChI=1/C15H16O9/c16-9(17)5-4-7-2-1-3-8(6-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)/b5-4+/t10-,11-,12+,13-,15+/m0/s1

Potential Energy
Epot(MMFF94)=95.3168 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.284 g/mol
• logS: -1.47091
• SlogP: -0.9446
• Reactive groups: 0

Topological Properties

• Globularity: 0.0376611
• Sterimol/B1: 2.097
• Sterimol/B2: 3.77566
• Sterimol/B3: 4.51248
• Sterimol/B4: 6.26726
• Sterimol/L: 17.4211

Surface and Volume Properties

• Accessible surface: 557.309
• Positive charged surface: 317.36
• Negative charged surface: 239.949
• Volume: 284.25
• Hydrophobic surface: 239.65
• Hydrophilic surface: 317.659

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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