FDA-ZINC03831234

MMsINC code: MMs01727168

• Type: Ionized
• Formula: C₃₁H₃₅N₂O₁₁-
• 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/C31H35N2O11/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/h7,9-13,23,25-26,29,34-35H,8H2,1-6H3,(H2,32,39)(H,33,37)/q-1/t23-,25-,26-,29+/m0/s1

Potential Energy
Epot(MMFF94)=152.684 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 611.624 g/mol
• logS: -7.31259
• SlogP: 3.57659
• Reactive groups: 0

Topological Properties

• Globularity: 0.040555
• Sterimol/B1: 2.15055
• Sterimol/B2: 4.23849
• Sterimol/B3: 5.91051
• Sterimol/B4: 8.33515
• Sterimol/L: 26.0563

Surface and Volume Properties

• Accessible surface: 933.474
• Positive charged surface: 596.849
• Negative charged surface: 336.625
• Volume: 558.875
• Hydrophobic surface: 609.804
• Hydrophilic surface: 323.67

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 1
• 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