NCID-ZINC05544916

MMsINC code: MMs02473452

• Type: Tautomer
• Formula: C₃₂H₃₅NO₁₂
• SMILES: O1C(C)C(O)C(N\C(=C/C(OC)=O)\C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C32H35NO12/c1-13(9-21(35)43-5)33-18-10-22(44-14(2)27(18)36)45-20-12-32(41,15(3)34)11-17-24(20)31(40)26-25(29(17)38)28(37)16-7-6-8-19(42-4)23(16)30(26)39/h6-9,14,18,20,22,27,33,36,38,40-41H,10-12H2,1-5H3/b13-9+/t14-,18-,20-,22+,27+,32+/m1/s1

Potential Energy
Epot(MMFF94)=262.872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 625.627 g/mol
• logS: -5.10198
• SlogP: 1.83207
• Reactive groups: 0

Topological Properties

• Globularity: 0.18045
• Sterimol/B1: 2.17258
• Sterimol/B2: 6.67708
• Sterimol/B3: 9.605
• Sterimol/B4: 11.2886
• Sterimol/L: 20.785

Surface and Volume Properties

• Accessible surface: 919.657
• Positive charged surface: 645.169
• Negative charged surface: 274.488
• Volume: 551.875
• Hydrophobic surface: 647.815
• Hydrophilic surface: 271.842

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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