NCID-ZINC05855586

MMsINC code: MMs02508679

• Type: Neutral
• Formula: C₃₀H₂₉FO₁₂
• SMILES: FC1C(OC(=O)C)C(OC(=O)C)C(OC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(cccc3)C1=O)c2O)C(=O)C)C
• InChI: InChI=1/C30H29FO12/c1-11-27(41-13(3)33)28(42-14(4)34)22(31)29(40-11)43-18-10-30(39,12(2)32)9-17-19(18)26(38)21-20(25(17)37)23(35)15-7-5-6-8-16(15)24(21)36/h5-8,11,18,22,27-29,37-39H,9-10H2,1-4H3/t11-,18+,22-,27+,28+,29-,30-/m0/s1

Potential Energy
Epot(MMFF94)=171.455 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 600.548 g/mol
• logS: -5.45328
• SlogP: 2.65887
• Reactive groups: 0

Topological Properties

• Globularity: 0.119731
• Sterimol/B1: 2.99278
• Sterimol/B2: 7.34424
• Sterimol/B3: 7.84203
• Sterimol/B4: 8.45422
• Sterimol/L: 19.4703

Surface and Volume Properties

• Accessible surface: 845.805
• Positive charged surface: 492.967
• Negative charged surface: 352.837
• Volume: 511.25
• Hydrophobic surface: 556.209
• Hydrophilic surface: 289.596

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 10
• 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: 2
• Oprea's lead like rule: 0