NCID-ZINC05086133

MMsINC code: MMs02439232

• Type: Neutral
• Formula: C₃₂H₃₉N₃O₉
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)/C(=N/N1CCCCC1)/C
• InChI: InChI=1/C32H39N3O9/c1-15-27(36)19(33)12-22(43-15)44-21-14-32(41,16(2)34-35-10-5-4-6-11-35)13-18-24(21)31(40)26-25(29(18)38)28(37)17-8-7-9-20(42-3)23(17)30(26)39/h7-9,15,19,21-22,27,36,38,40-41H,4-6,10-14,33H2,1-3H3/b34-16-/t15-,19+,21-,22-,27-,32-/m0/s1

Potential Energy
Epot(MMFF94)=223.265 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 609.676 g/mol
• logS: -4.66129
• SlogP: 2.39717
• Reactive groups: 0

Topological Properties

• Globularity: 0.134003
• Sterimol/B1: 2.81752
• Sterimol/B2: 2.93185
• Sterimol/B3: 6.98465
• Sterimol/B4: 10.6956
• Sterimol/L: 18.2295

Surface and Volume Properties

• Accessible surface: 838.421
• Positive charged surface: 630.312
• Negative charged surface: 208.11
• Volume: 557.375
• Hydrophobic surface: 600.624
• Hydrophilic surface: 237.797

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