NCID-ZINC05495775

MMsINC code: MMs02467241

• Type: Neutral
• Formula: C₂₇H₂₉NO₁₀
• SMILES: O1C(C(O)C)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C27H29NO10/c1-10(29)26-14(28)7-17(38-26)37-16-9-27(35,11(2)30)8-13-19(16)25(34)21-20(23(13)32)22(31)12-5-4-6-15(36-3)18(12)24(21)33/h4-6,10,14,16-17,26,29,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,26-,27+/m1/s1

Potential Energy
Epot(MMFF94)=179.404 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.526 g/mol
• logS: -4.0395
• SlogP: 1.12437
• Reactive groups: 0

Topological Properties

• Globularity: 0.0886461
• Sterimol/B1: 2.13452
• Sterimol/B2: 3.29355
• Sterimol/B3: 6.78765
• Sterimol/B4: 11.4099
• Sterimol/L: 16.4083

Surface and Volume Properties

• Accessible surface: 763.638
• Positive charged surface: 526.151
• Negative charged surface: 237.487
• Volume: 461.375
• Hydrophobic surface: 493.593
• Hydrophilic surface: 270.045

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0