MICROSOURCE-ZINC03977929

MMsINC code: MMs02188534

• Type: Neutral
• Formula: C₃₁H₃₆N₂O₁₁
• SMILES: O1C(C)(C)C(OC)C(OC(=O)N)C(O)C1Oc1ccc2c(OC(=O)C(NC(=O)c3cc(CC=C(C)C)c(O)cc3)=C2O)c1C
• InChI: InChI=1/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1

Potential Energy
Epot(MMFF94)=212.646 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 612.632 g/mol
• logS: -7.24107
• SlogP: 3.13839
• Reactive groups: 0

Topological Properties

• Globularity: 0.0544108
• Sterimol/B1: 2.52059
• Sterimol/B2: 2.7658
• Sterimol/B3: 7.61486
• Sterimol/B4: 7.79346
• Sterimol/L: 24.2694

Surface and Volume Properties

• Accessible surface: 931.441
• Positive charged surface: 621.38
• Negative charged surface: 310.061
• Volume: 552.125
• Hydrophobic surface: 597.098
• Hydrophilic surface: 334.343

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0