NCID-ZINC05053085

MMsINC code: MMs02434390

• Type: Neutral
• Formula: C₂₈H₃₇NO₉
• SMILES: O1c2c(OC1)cc1CCN3C4(C(c1c2)C(OC(=O)C(O)(C(O)C(OC)=O)CCC(C)C)C(OC)=C4)CCC3
• InChI: InChI=1/C28H37NO9/c1-16(2)6-9-28(33,24(30)25(31)35-4)26(32)38-23-21(34-3)14-27-8-5-10-29(27)11-7-17-12-19-20(37-15-36-19)13-18(17)22(23)27/h12-14,16,22-24,30,33H,5-11,15H2,1-4H3/t22-,23-,24-,27+,28-/m1/s1

Potential Energy
Epot(MMFF94)=165.813 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 531.602 g/mol
• logS: -5.11068
• SlogP: 2.04647
• Reactive groups: 0

Topological Properties

• Globularity: 0.29423
• Sterimol/B1: 4.49869
• Sterimol/B2: 6.05144
• Sterimol/B3: 7.01836
• Sterimol/B4: 8.33705
• Sterimol/L: 15.4342

Surface and Volume Properties

• Accessible surface: 778.544
• Positive charged surface: 598.607
• Negative charged surface: 179.938
• Volume: 492.875
• Hydrophobic surface: 592.401
• Hydrophilic surface: 186.143

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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