NCID-ZINC05412433

MMsINC code: MMs02460613

• Type: Neutral
• Formula: C₃₁H₄₁N₃O₉
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(NCCN(C)C)C
• InChI: InChI=1/C31H41N3O9/c1-14-26(35)18(32)11-21(42-14)43-20-13-31(40,15(2)33-9-10-34(3)4)12-17-23(20)30(39)25-24(28(17)37)27(36)16-7-6-8-19(41-5)22(16)29(25)38/h6-8,14-15,18,20-21,26,33,35,37,39-40H,9-13,32H2,1-5H3/t14-,15+,18+,20+,21-,26+,31-/m0/s1

Potential Energy
Epot(MMFF94)=185.997 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 599.681 g/mol
• logS: -3.69283
• SlogP: 1.07507
• Reactive groups: 0

Topological Properties

• Globularity: 0.0516672
• Sterimol/B1: 2.21155
• Sterimol/B2: 3.26142
• Sterimol/B3: 5.59551
• Sterimol/B4: 14.1884
• Sterimol/L: 21.3257

Surface and Volume Properties

• Accessible surface: 894.729
• Positive charged surface: 699.035
• Negative charged surface: 195.695
• Volume: 554.375
• Hydrophobic surface: 606.889
• Hydrophilic surface: 287.84

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0