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| SMILES: | O1c2c(ccc(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc3ccc(O)c c3)C(C)C)C)CC(=O)[O-])c2)C(=CC1=O)C |
| InChI: | InChI=1/C33H39N5O10/c1-16(2)29(38-32(46)24(35-19(5)39)13-20-6-9-22(40)10-7-20)33(47)34-18(4)30(44)37-25(15-27(41)42)31(45)36-21-8-11-23-17(3)12-28(43)48-26(23)14-21/h6-12,14,16,18,24-25,29,40H,13,15H2,1-5H3,(H,34,47)(H,35,39)(H,36,45)(H,37,44)(H,38,46)(H,41,42)/p-1/t18-,24+,25-,29+/m0/s1 |
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Potential Energy Epot(MMFF94)=92.1535 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 664.692 g/mol | logS: -6.66472 | SlogP: -0.32933 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0900494 | Sterimol/B1: 2.49761 | Sterimol/B2: 5.544 | Sterimol/B3: 7.73179 | |||
| Sterimol/B4: 8.69579 | Sterimol/L: 24.5979 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1032.99 | Positive charged surface: 588.782 | Negative charged surface: 444.204 | Volume: 612.625 | |||
| Hydrophobic surface: 645.057 | Hydrophilic surface: 387.933 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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