FDA-ZINC08101149

MMsINC code: MMs01727690

• Type: Neutral
• Formula: C₃₃H₄₇NO₁₃
• SMILES: O1C(C)C(O)C(N)C(O)C1OC1\C=C\C=C\C=C\C=C\CC(OC(=O)\C=C\C2OC2CC(O)CC2(OC(C1)C(C(O)=O)C(O)C2)O)C
• InChI: InChI=1/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19+,20-,21+,22-,23+,24-,25-,27-,28-,29-,30-,32-,33+/m1/s1

Potential Energy
Epot(MMFF94)=62.7808 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 665.733 g/mol
• logS: -3.40482
• SlogP: 0.1197
• Reactive groups: 1

Topological Properties

• Globularity: 0.106416
• Sterimol/B1: 3.82472
• Sterimol/B2: 3.87635
• Sterimol/B3: 6.32657
• Sterimol/B4: 9.89885
• Sterimol/L: 21.5868

Surface and Volume Properties

• Accessible surface: 933.948
• Positive charged surface: 642.286
• Negative charged surface: 291.663
• Volume: 620.875
• Hydrophobic surface: 594.621
• Hydrophilic surface: 339.327

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 14

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0