FDA-ZINC03830663

MMsINC code: MMs01726588

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=171.805 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: 0.084002
• Sterimol/B1: 2.15878
• Sterimol/B2: 4.23538
• Sterimol/B3: 7.08439
• Sterimol/B4: 8.82443
• Sterimol/L: 24.3106

Surface and Volume Properties

• Accessible surface: 901.208
• Positive charged surface: 725.314
• Negative charged surface: 170.483
• Volume: 546.125
• Hydrophobic surface: 814.432
• Hydrophilic surface: 86.776

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