NCID-ZINC05189639

MMsINC code: MMs02447272

• Type: Neutral
• Formula: C₃₄H₅₄O₈
• SMILES: O1C(CC(C)C1C(C(=O)C(C(O)C(CCc1ccc(C)c(O)c1C(O)=O)C)C)CC)(CC)C1OC(C)C(O)(CC1)CC
• InChI: InChI=1/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22-,23-,25+,26-,28+,31-,33+,34-/m0/s1

Potential Energy
Epot(MMFF94)=225.491 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 590.798 g/mol
• logS: -5.69244
• SlogP: 5.84219
• Reactive groups: 0

Topological Properties

• Globularity: 0.182459
• Sterimol/B1: 2.488
• Sterimol/B2: 4.51966
• Sterimol/B3: 8.52931
• Sterimol/B4: 9.28553
• Sterimol/L: 19.6958

Surface and Volume Properties

• Accessible surface: 873.602
• Positive charged surface: 581.938
• Negative charged surface: 291.664
• Volume: 594.5
• Hydrophobic surface: 593.634
• Hydrophilic surface: 279.968

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0