NCID-ZINC05431029

MMsINC code: MMs02460882

• Type: Neutral
• Formula: C₃₂H₃₇NO₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC1CCCCC1)ccc3)c2O)C(=O)C
• InChI: InChI=1/C32H37NO10/c1-14-27(35)19(33)11-22(41-14)43-21-13-32(40,15(2)34)12-18-24(21)31(39)26-25(29(18)37)28(36)17-9-6-10-20(23(17)30(26)38)42-16-7-4-3-5-8-16/h6,9-10,14,16,19,21-22,27,35,37,39-40H,3-5,7-8,11-13,33H2,1-2H3/t14-,19+,21+,22-,27-,32-/m0/s1

Potential Energy
Epot(MMFF94)=185.971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 595.645 g/mol
• logS: -5.51064
• SlogP: 2.82727
• Reactive groups: 0

Topological Properties

• Globularity: 0.0483748
• Sterimol/B1: 2.308
• Sterimol/B2: 4.34102
• Sterimol/B3: 5.44453
• Sterimol/B4: 10.0126
• Sterimol/L: 19.1935

Surface and Volume Properties

• Accessible surface: 860.625
• Positive charged surface: 604.258
• Negative charged surface: 256.367
• Volume: 535.875
• Hydrophobic surface: 572.581
• Hydrophilic surface: 288.044

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