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| SMILES: | O=C1N2C(CC1)c1[nH]c3cc(ccc3c1CC2C(=O)[O-])-c1cc2[nH]c3C4N(C( Cc3c2cc1)C(=O)[O-])C(=O)CC4 |
| InChI: | InChI=1/C30H26N4O6/c35-25-7-5-21-27-17(11-23(29(37)38)33(21)25)15-3-1-13(9-19(15)31-27)14-2-4-16-18-12-24(30(39)40)34-22(6-8-26(34)36)28(18)32-20(16)10-14/h1-4,9-10,21-24,31-32H,5-8,11-12H2,(H,37,38)(H,39,40)/p-2/t21-,22-,23-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=113.927 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 536.544 g/mol | logS: -6.12256 | SlogP: 1.18334 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.054092 | Sterimol/B1: 2.81009 | Sterimol/B2: 3.88903 | Sterimol/B3: 5.13063 | |||
| Sterimol/B4: 6.25636 | Sterimol/L: 22.5091 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 792.517 | Positive charged surface: 447.179 | Negative charged surface: 329.554 | Volume: 475.25 | |||
| Hydrophobic surface: 513.254 | Hydrophilic surface: 279.263 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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