NCID-ZINC04748335

MMsINC code: MMs02400302

• Type: Neutral
• Formula: C₃₅H₄₄N₂O₉
• SMILES: O(C)C1C(C2C(CC1OC(=O)CCc1cc(OC)c(OC)c(OC)c1)CN1C(C2)c2[nH]c3cc(OC)ccc3c2CC1)C(OC)=O
• InChI: InChI=1/C35H44N2O9/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/h8-9,13-14,16,20,24,26,29,31,34,36H,7,10-12,15,17-18H2,1-6H3/t20-,24-,26+,29+,31-,34+/m1/s1

Potential Energy
Epot(MMFF94)=189.845 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 636.742 g/mol
• logS: -5.36517
• SlogP: 4.58554
• Reactive groups: 1

Topological Properties

• Globularity: 0.104639
• Sterimol/B1: 2.97652
• Sterimol/B2: 3.74187
• Sterimol/B3: 7.60244
• Sterimol/B4: 11.0808
• Sterimol/L: 23.7564

Surface and Volume Properties

• Accessible surface: 993.386
• Positive charged surface: 827.596
• Negative charged surface: 159.538
• Volume: 604.5
• Hydrophobic surface: 903.222
• Hydrophilic surface: 90.164

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