NCID-ZINC05373816

MMsINC code: MMs02456829

• Type: Neutral
• Formula: C₂₈H₃₀O₁₂
• SMILES: O1C(C)C(O)C(O)CC1OC1CC(O)(CC)C(c2c1c(O)c1c(C(=O)c3c(C1=O)c(O)ccc3)c2O)C(OC)=O
• InChI: InChI=1/C28H30O12/c1-4-28(37)9-14(40-15-8-13(30)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-12(16)29/h5-7,10,13-15,21-22,29-31,34-35,37H,4,8-9H2,1-3H3/t10-,13-,14-,15+,21+,22+,28-/m0/s1

Potential Energy
Epot(MMFF94)=171.335 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 558.536 g/mol
• logS: -4.20627
• SlogP: 1.3901
• Reactive groups: 0

Topological Properties

• Globularity: 0.126862
• Sterimol/B1: 2.77892
• Sterimol/B2: 4.52411
• Sterimol/B3: 6.34984
• Sterimol/B4: 10.2456
• Sterimol/L: 16.8628

Surface and Volume Properties

• Accessible surface: 783.818
• Positive charged surface: 542.206
• Negative charged surface: 241.611
• Volume: 478.5
• Hydrophobic surface: 469.922
• Hydrophilic surface: 313.896

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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