PUBCHEM-ZINC03889361

MMsINC code: MMs03083447

• Type: Ionized
• Formula: C₁₆H₁₅O₉-
• SMILES: O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1cc2OC(=O)C=C(c2cc1)C
• InChI: InChI=1/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/p-1/t11-,12+,13-,14+,16-/m0/s1

Potential Energy
Epot(MMFF94)=95.9593 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.287 g/mol
• logS: -2.97266
• SlogP: -2.0548
• Reactive groups: 0

Topological Properties

• Globularity: 0.0482015
• Sterimol/B1: 2.68435
• Sterimol/B2: 2.92699
• Sterimol/B3: 3.80078
• Sterimol/B4: 6.44778
• Sterimol/L: 15.3671

Surface and Volume Properties

• Accessible surface: 538.832
• Positive charged surface: 293.167
• Negative charged surface: 245.665
• Volume: 289.125
• Hydrophobic surface: 281.393
• Hydrophilic surface: 257.439

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 2
• 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