FDA-ZINC03830661

MMsINC code: MMs01726584

• Type: Neutral
• Formula: C₃₂H₃₈N₂O₈
• SMILES: O(C)C1C(C2C(CC1OC(=O)c1cc(OC)c(OC)c(OC)c1)CN1C(C2)c2[nH]c3c(c2CC1)cccc3)C(OC)=O
• InChI: InChI=1/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23+,26+,27+,30-/m1/s1

Potential Energy
Epot(MMFF94)=180.152 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 578.662 g/mol
• logS: -5.3714
• SlogP: 4.25797
• Reactive groups: 0

Topological Properties

• Globularity: 0.0956277
• Sterimol/B1: 2.1208
• Sterimol/B2: 3.3052
• Sterimol/B3: 6.40309
• Sterimol/B4: 11.1236
• Sterimol/L: 22.6436

Surface and Volume Properties

• Accessible surface: 890.762
• Positive charged surface: 711.627
• Negative charged surface: 173.724
• Volume: 545.5
• Hydrophobic surface: 796.724
• Hydrophilic surface: 94.038

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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