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| SMILES: | O=C1c2c(-c3c1cccc3)c(ccc2)C(=O)NC(C(=O)NC(C(CC)C)C(=O)[O-])C |
| InChI: | InChI=1/C23H24N2O5/c1-4-12(2)19(23(29)30)25-21(27)13(3)24-22(28)17-11-7-10-16-18(17)14-8-5-6-9-15(14)20(16)26/h5-13,19H,4H2,1-3H3,(H,24,28)(H,25,27)(H,29,30)/p-1/t12-,13+,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=98.8402 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.446 g/mol | logS: -6.38674 | SlogP: 1.2971 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0665486 | Sterimol/B1: 2.91419 | Sterimol/B2: 3.35398 | Sterimol/B3: 4.21983 | |||
| Sterimol/B4: 8.71492 | Sterimol/L: 16.1636 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.991 | Positive charged surface: 339.057 | Negative charged surface: 292.58 | Volume: 389.625 | |||
| Hydrophobic surface: 413.726 | Hydrophilic surface: 226.265 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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