NCID-ZINC05492957

MMsINC code: MMs02466401

• Type: Neutral
• Formula: C₂₆H₂₉NO₉
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)C(c2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C
• InChI: InChI=1/C26H29NO9/c1-9-13(28)8-15(36-16-7-12(27)22(29)10(2)35-16)19-17(9)24(31)20-21(26(19)33)25(32)18-11(23(20)30)5-4-6-14(18)34-3/h4-6,9-10,12-13,15-16,22,28-29,31,33H,7-8,27H2,1-3H3/t9-,10-,12-,13-,15-,16-,22+/m0/s1

Potential Energy
Epot(MMFF94)=162.632 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 499.516 g/mol
• logS: -3.90256
• SlogP: 1.7262
• Reactive groups: 0

Topological Properties

• Globularity: 0.0528385
• Sterimol/B1: 2.23686
• Sterimol/B2: 3.54625
• Sterimol/B3: 3.86481
• Sterimol/B4: 10.8624
• Sterimol/L: 17.8825

Surface and Volume Properties

• Accessible surface: 706.971
• Positive charged surface: 517.807
• Negative charged surface: 189.164
• Volume: 441.125
• Hydrophobic surface: 437.599
• Hydrophilic surface: 269.372

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0