NCID-ZINC05758901

MMsINC code: MMs02495042

• Type: Neutral
• Formula: C₃₁H₃₆N₂O₁₁
• SMILES: O1C(C)C(O)C(NC(=O)CCCN)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C31H36N2O11/c1-13-26(36)17(33-20(35)8-5-9-32)10-21(43-13)44-19-12-31(41,14(2)34)11-16-23(19)30(40)25-24(28(16)38)27(37)15-6-4-7-18(42-3)22(15)29(25)39/h4,6-7,13,17,19,21,26,36,38,40-41H,5,8-12,32H2,1-3H3,(H,33,35)/t13-,17-,19-,21+,26+,31+/m1/s1

Potential Energy
Epot(MMFF94)=174.762 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 612.632 g/mol
• logS: -4.29576
• SlogP: 1.02077
• Reactive groups: 0

Topological Properties

• Globularity: 0.139469
• Sterimol/B1: 2.17292
• Sterimol/B2: 7.51603
• Sterimol/B3: 9.2762
• Sterimol/B4: 9.83882
• Sterimol/L: 21.7799

Surface and Volume Properties

• Accessible surface: 915.145
• Positive charged surface: 649.611
• Negative charged surface: 265.534
• Volume: 541.875
• Hydrophobic surface: 583.497
• Hydrophilic surface: 331.648

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• 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: 3
• Oprea's lead like rule: 0