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| SMILES: | OC1C(NC(=O)Nc2cc(ccc2)C(=O)C)C=C(CC1O)C(=O)NC(CC(=O)[O-])C(= O)N |
| InChI: | InChI=1/C20H24N4O8/c1-9(25)10-3-2-4-12(5-10)22-20(32)24-13-6-11(7-15(26)17(13)29)19(31)23-14(18(21)30)8-16(27)28/h2-6,13-15,17,26,29H,7-8H2,1H3,(H2,21,30)(H,23,31)(H,27,28)(H2,22,24,32)/p-1/t13-,14-,15-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=30.2055 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 447.424 g/mol | logS: -2.47089 | SlogP: -2.4587 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109745 | Sterimol/B1: 2.10812 | Sterimol/B2: 3.35463 | Sterimol/B3: 6.54651 | |||
| Sterimol/B4: 8.95856 | Sterimol/L: 18.1555 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.989 | Positive charged surface: 410.045 | Negative charged surface: 302.944 | Volume: 393.875 | |||
| Hydrophobic surface: 327.078 | Hydrophilic surface: 385.911 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | 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: 2 | Oprea's lead like rule: 0 | ||||
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