IBS-ZINC02126832

MMsINC code: MMs01791676

• Type: Neutral
• Formula: C₃₁H₃₈N₂O₇
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)COC(=O)CCC(=O)NCc1cccnc1
• InChI: InChI=1/C31H38N2O7/c1-29-11-9-21(34)14-20(29)5-6-22-23-10-12-31(39,30(23,2)15-24(35)28(22)29)25(36)18-40-27(38)8-7-26(37)33-17-19-4-3-13-32-16-19/h3-4,9,11,13-14,16,22-24,28,35,39H,5-8,10,12,15,17-18H2,1-2H3,(H,33,37)/t22-,23+,24+,28+,29-,30+,31-/m0/s1

Potential Energy
Epot(MMFF94)=172.019 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 550.652 g/mol
• logS: -4.41378
• SlogP: 2.8665
• Reactive groups: 1

Topological Properties

• Globularity: 0.038125
• Sterimol/B1: 2.46014
• Sterimol/B2: 3.88464
• Sterimol/B3: 6.08866
• Sterimol/B4: 6.18834
• Sterimol/L: 27.1627

Surface and Volume Properties

• Accessible surface: 850.801
• Positive charged surface: 580.932
• Negative charged surface: 269.869
• Volume: 517.875
• Hydrophobic surface: 590.041
• Hydrophilic surface: 260.76

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0