NCID-ZINC04654751

MMsINC code: MMs02392496

• Type: Neutral
• Formula: C₂₈H₃₁NO₁₁
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(CC)C(c2c1c(O)c1c(C(=O)c3c(C1=O)c(O)ccc3)c2O)C(OC)=O
• InChI: InChI=1/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/t10-,12-,14-,15-,21-,22+,28+/m0/s1

Potential Energy
Epot(MMFF94)=160.681 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 557.552 g/mol
• logS: -4.10017
• SlogP: 1.3565
• Reactive groups: 0

Topological Properties

• Globularity: 0.0839434
• Sterimol/B1: 3.8521
• Sterimol/B2: 4.38469
• Sterimol/B3: 5.55232
• Sterimol/B4: 8.44028
• Sterimol/L: 18.1127

Surface and Volume Properties

• Accessible surface: 753.29
• Positive charged surface: 517.104
• Negative charged surface: 236.186
• Volume: 484.625
• Hydrophobic surface: 438.864
• Hydrophilic surface: 314.426

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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