MICROSOURCE-ZINC03983909

MMsINC code: MMs02189588

• Type: Neutral
• Formula: C₃₅H₄₂N₂O₉
• SMILES: O(C)C1C(C2C(CC1OC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1)CN1C(C2)c2[nH]c3cc(OC)ccc3c2CC1)C(OC)=O
• InChI: InChI=1/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26+,29-,31+,34+/m1/s1

Potential Energy
Epot(MMFF94)=193.067 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 634.726 g/mol
• logS: -5.9276
• SlogP: 4.66617
• Reactive groups: 0

Topological Properties

• Globularity: 0.14965
• Sterimol/B1: 2.02345
• Sterimol/B2: 4.29582
• Sterimol/B3: 7.52545
• Sterimol/B4: 12.8225
• Sterimol/L: 21.8306

Surface and Volume Properties

• Accessible surface: 995.33
• Positive charged surface: 798.538
• Negative charged surface: 191.256
• Volume: 598.125
• Hydrophobic surface: 885.357
• Hydrophilic surface: 109.973

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