NCID-ZINC05572832

MMsINC code: MMs02476451

• Type: Neutral
• Formula: C₂₇H₂₉NO₁₁
• SMILES: O1C(C)C(O)C(NC=O)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(O)ccc3)c2O)C(O)C
• InChI: InChI=1/C27H29NO11/c1-10-22(32)14(28-9-29)6-17(38-10)39-16-8-27(37,11(2)30)7-13-19(16)26(36)21-20(24(13)34)23(33)12-4-3-5-15(31)18(12)25(21)35/h3-5,9-11,14,16-17,22,30-32,34,36-37H,6-8H2,1-2H3,(H,28,29)/t10-,11+,14-,16+,17+,22-,27+/m1/s1

Potential Energy
Epot(MMFF94)=156.901 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 543.525 g/mol
• logS: -3.79062
• SlogP: 0.40047
• Reactive groups: 0

Topological Properties

• Globularity: 0.0791446
• Sterimol/B1: 2.32472
• Sterimol/B2: 6.17788
• Sterimol/B3: 6.67038
• Sterimol/B4: 7.55449
• Sterimol/L: 18.7526

Surface and Volume Properties

• Accessible surface: 763.201
• Positive charged surface: 522.163
• Negative charged surface: 241.039
• Volume: 468.25
• Hydrophobic surface: 394.159
• Hydrophilic surface: 369.042

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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