NCID-ZINC05882930

MMsINC code: MMs02509209

• Type: Ionized
• Formula: C₂₇H₂₉O₁₆-
• SMILES: O1C(C)C(O)C(O)C(O)C1OCC1COC(OC2=C(Oc3c(C2=O)c(O)cc(O)c3)c2cc(O)c(O)cc2)(O)C([O-])C1O
• InChI: InChI=1/C27H29O16/c1-9-18(32)21(35)22(36)26(41-9)39-7-11-8-40-27(38,25(37)19(11)33)43-24-20(34)17-15(31)5-12(28)6-16(17)42-23(24)10-2-3-13(29)14(30)4-10/h2-6,9,11,18-19,21-22,25-26,28-33,35-36,38H,7-8H2,1H3/q-1/t9-,11-,18+,19-,21+,22+,25-,26-,27-/m1/s1

Potential Energy
Epot(MMFF94)=104.173 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 609.513 g/mol
• logS: -3.16517
• SlogP: -1.2339
• Reactive groups: 1

Topological Properties

• Globularity: 0.178522
• Sterimol/B1: 2.86091
• Sterimol/B2: 4.58878
• Sterimol/B3: 7.69311
• Sterimol/B4: 10.0555
• Sterimol/L: 16.6289

Surface and Volume Properties

• Accessible surface: 828.598
• Positive charged surface: 535.179
• Negative charged surface: 293.419
• Volume: 492.875
• Hydrophobic surface: 459.406
• Hydrophilic surface: 369.192

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 14
• Acid groups: 1
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0