NCID-ZINC05438140

MMsINC code: MMs02462376

• Type: Neutral
• Formula: C₃₁H₃₇NO₁₀
• SMILES: O1C(C)C(O)C(N(CC)CC)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C31H37NO10/c1-6-32(7-2)18-11-21(41-14(3)26(18)34)42-20-13-31(39,15(4)33)12-17-23(20)30(38)25-24(28(17)36)27(35)16-9-8-10-19(40-5)22(16)29(25)37/h8-10,14,18,20-21,26,34,36,38-39H,6-7,11-13H2,1-5H3/t14-,18-,20+,21+,26+,31+/m1/s1

Potential Energy
Epot(MMFF94)=217.377 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 583.634 g/mol
• logS: -4.90045
• SlogP: 2.50747
• Reactive groups: 0

Topological Properties

• Globularity: 0.069729
• Sterimol/B1: 2.61503
• Sterimol/B2: 3.29489
• Sterimol/B3: 5.25609
• Sterimol/B4: 12.3006
• Sterimol/L: 17.9772

Surface and Volume Properties

• Accessible surface: 829.021
• Positive charged surface: 595.653
• Negative charged surface: 233.368
• Volume: 527.25
• Hydrophobic surface: 574.781
• Hydrophilic surface: 254.24

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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