NCID-ZINC05351908

MMsINC code: MMs02454129

• Type: Neutral
• Formula: C₂₇H₂₉NO₁₁
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(OC)=O
• InChI: InChI=1/C27H29NO11/c1-10-21(29)13(28)7-16(38-10)39-15-9-27(35,26(34)37-3)8-12-18(15)25(33)20-19(23(12)31)22(30)11-5-4-6-14(36-2)17(11)24(20)32/h4-6,10,13,15-16,21,29,31,33,35H,7-9,28H2,1-3H3/t10-,13-,15+,16+,21+,27+/m1/s1

Potential Energy
Epot(MMFF94)=164.126 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 543.525 g/mol
• logS: -4.10896
• SlogP: 0.70837
• Reactive groups: 0

Topological Properties

• Globularity: 0.058222
• Sterimol/B1: 2.36554
• Sterimol/B2: 4.78964
• Sterimol/B3: 5.70522
• Sterimol/B4: 9.10655
• Sterimol/L: 18.1589

Surface and Volume Properties

• Accessible surface: 785.96
• Positive charged surface: 589.391
• Negative charged surface: 196.57
• Volume: 471.75
• Hydrophobic surface: 499.292
• Hydrophilic surface: 286.668

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