NCID-ZINC05062976

MMsINC code: MMs02434749

• Type: Neutral
• Formula: C₃₃H₄₀N₂O₉
• SMILES: O(C)C1C(C2C(CC1OC(=O)c1cc(OC)c(OC)c(OC)c1)CN1C(C2)c2[nH]c3c(cc(OC)cc3)c2CC1)C(OC)=O
• InChI: InChI=1/C33H40N2O9/c1-38-19-7-8-23-22(14-19)20-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)21(18)15-24(35)29(20)34-23/h7-8,11-12,14,18,21,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,21+,24+,27-,28+,31-/m0/s1

Potential Energy
Epot(MMFF94)=193.898 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 608.688 g/mol
• logS: -5.42178
• SlogP: 4.26657
• Reactive groups: 0

Topological Properties

• Globularity: 0.205452
• Sterimol/B1: 2.4399
• Sterimol/B2: 5.85013
• Sterimol/B3: 6.39385
• Sterimol/B4: 12.1053
• Sterimol/L: 20.3671

Surface and Volume Properties

• Accessible surface: 929.148
• Positive charged surface: 763.305
• Negative charged surface: 159.184
• Volume: 567.25
• Hydrophobic surface: 824.162
• Hydrophilic surface: 104.986

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 8
• 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