NCID-ZINC05440315

MMsINC code: MMs02463238

• Type: Neutral
• Formula: C₃₁H₃₉NO₁₀
• SMILES: O1C(C)C(O)C(NCCCC)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(O)C
• InChI: InChI=1/C31H39NO10/c1-5-6-10-32-18-11-21(41-14(2)26(18)34)42-20-13-31(39,15(3)33)12-17-23(20)30(38)25-24(28(17)36)27(35)16-8-7-9-19(40-4)22(16)29(25)37/h7-9,14-15,18,20-21,26,32-34,36,38-39H,5-6,10-13H2,1-4H3/t14-,15-,18-,20-,21-,26+,31+/m1/s1

Potential Energy
Epot(MMFF94)=171.38 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 585.65 g/mol
• logS: -4.94524
• SlogP: 2.34717
• Reactive groups: 0

Topological Properties

• Globularity: 0.0893852
• Sterimol/B1: 1.99859
• Sterimol/B2: 2.37833
• Sterimol/B3: 5.36059
• Sterimol/B4: 16.4933
• Sterimol/L: 17.8476

Surface and Volume Properties

• Accessible surface: 859.772
• Positive charged surface: 629.51
• Negative charged surface: 230.261
• Volume: 536.875
• Hydrophobic surface: 572.93
• Hydrophilic surface: 286.842

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• 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