PUBCHEM-ZINC03864013

MMsINC code: MMs03078179

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=108.942 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: 0.0361891
• Sterimol/B1: 2.67334
• Sterimol/B2: 3.51437
• Sterimol/B3: 3.81972
• Sterimol/B4: 6.2684
• Sterimol/L: 15.4027

Surface and Volume Properties

• Accessible surface: 544.983
• Positive charged surface: 298.106
• Negative charged surface: 246.877
• Volume: 291.25
• Hydrophobic surface: 273.463
• Hydrophilic surface: 271.52

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