NCID-ZINC05352542

MMsINC code: MMs02454364

• Type: Neutral
• Formula: C₃₂H₃₉N₃O₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CN1CCN(CC1)C
• InChI: InChI=1/C32H39N3O10/c1-15-27(37)18(33)11-22(44-15)45-20-13-32(42,21(36)14-35-9-7-34(2)8-10-35)12-17-24(20)31(41)26-25(29(17)39)28(38)16-5-4-6-19(43-3)23(16)30(26)40/h4-6,15,18,20,22,27,37,39,41-42H,7-14,33H2,1-3H3/t15-,18-,20+,22+,27+,32+/m1/s1

Potential Energy
Epot(MMFF94)=223.704 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 625.675 g/mol
• logS: -3.97676
• SlogP: 0.35187
• Reactive groups: 1

Topological Properties

• Globularity: 0.210154
• Sterimol/B1: 4.70724
• Sterimol/B2: 4.97627
• Sterimol/B3: 5.9868
• Sterimol/B4: 11.6226
• Sterimol/L: 17.6672

Surface and Volume Properties

• Accessible surface: 885.5
• Positive charged surface: 692.672
• Negative charged surface: 192.828
• Volume: 561
• Hydrophobic surface: 616.796
• Hydrophilic surface: 268.704

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 13
• 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