PUBCHEM-ZINC06906391

MMsINC code: MMs03896856

• Type: Neutral
• Formula: C₃₃H₃₈N₂O₇
• SMILES: O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1cc(OC)c(OC)c(OC)c1)Cc1ccccc1)cccc2
• InChI: InChI=1/C33H38N2O7/c1-38-27-18-23(19-28(39-2)31(27)40-3)30(32(36)34-24-14-8-5-9-15-24)35(20-22-12-6-4-7-13-22)33(37)29-21-41-25-16-10-11-17-26(25)42-29/h4,6-7,10-13,16-19,24,29-30H,5,8-9,14-15,20-21H2,1-3H3,(H,34,36)/t29-,30-/m1/s1

Potential Energy
Epot(MMFF94)=288.627 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 574.674 g/mol
• logS: -7.03171
• SlogP: 5.4331
• Reactive groups: 0

Topological Properties

• Globularity: 0.237878
• Sterimol/B1: 2.09657
• Sterimol/B2: 4.12765
• Sterimol/B3: 9.82348
• Sterimol/B4: 10.2465
• Sterimol/L: 19.6242

Surface and Volume Properties

• Accessible surface: 852.613
• Positive charged surface: 633.675
• Negative charged surface: 218.937
• Volume: 548.125
• Hydrophobic surface: 782.585
• Hydrophilic surface: 70.028

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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