NCID-ZINC05478770

MMsINC code: MMs02464914

• Type: Tautomer
• Formula: C₃₂H₃₅NO₁₁
• SMILES: O1C(C)C(O)C(N\C(=C\C(=O)C)\C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C32H35NO11/c1-13(9-14(2)34)33-19-10-22(43-15(3)27(19)36)44-21-12-32(41,16(4)35)11-18-24(21)31(40)26-25(29(18)38)28(37)17-7-6-8-20(42-5)23(17)30(26)39/h6-9,15,19,21-22,27,33,36,38,40-41H,10-12H2,1-5H3/b13-9-/t15-,19-,21-,22+,27-,32+/m1/s1

Potential Energy
Epot(MMFF94)=257.829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 609.628 g/mol
• logS: -5.03252
• SlogP: 2.24807
• Reactive groups: 1

Topological Properties

• Globularity: 0.121678
• Sterimol/B1: 2.13212
• Sterimol/B2: 7.51135
• Sterimol/B3: 8.35849
• Sterimol/B4: 9.18184
• Sterimol/L: 19.9786

Surface and Volume Properties

• Accessible surface: 903.999
• Positive charged surface: 599.135
• Negative charged surface: 304.864
• Volume: 542.625
• Hydrophobic surface: 640.452
• Hydrophilic surface: 263.547

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