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| SMILES: | O=C1N2C(CC1C1CC3N(C1=O)C(Cc1c3[nH]c3c1cccc3)C(=O)[O-])c1[nH] c3c(c1CC2C(=O)[O-])cccc3 |
| InChI: | InChI=1/C30H26N4O6/c35-27-17(11-21-25-15(9-23(29(37)38)33(21)27)13-5-1-3-7-19(13)31-25)18-12-22-26-16(14-6-2-4-8-20(14)32-26)10-24(30(39)40)34(22)28(18)36/h1-8,17-18,21-24,31-32H,9-12H2,(H,37,38)(H,39,40)/p-2/t17-,18+,21-,22-,23+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=109.952 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 536.544 g/mol | logS: -5.23964 | SlogP: 0.66874 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0281665 | Sterimol/B1: 2.97385 | Sterimol/B2: 4.29846 | Sterimol/B3: 5.86395 | |||
| Sterimol/B4: 6.67336 | Sterimol/L: 22.1935 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 775.541 | Positive charged surface: 422.261 | Negative charged surface: 341.833 | Volume: 475.5 | |||
| Hydrophobic surface: 527.719 | Hydrophilic surface: 247.822 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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