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| SMILES: | O=C([O-])C1C2c3c(C(c4c2cccc4)C1NC(=O)NC1C2c4c(C(c5c2cccc5)C1 C(=O)[O-])cccc4)cccc3 |
| InChI: | InChI=1/C35H28N2O5/c38-33(39)29-25-17-9-1-5-13-21(17)27(22-14-6-2-10-18(22)25)31(29)36-35(42)37-32-28-23-15-7-3-11-19(23)26(30(32)34(40)41)20-12-4-8-16-24(20)28/h1-16,25-32H,(H,38,39)(H,40,41)(H2,36,37,42)/p-2/t25-,26-,27+,28+,29-,30+,31-,32-/m1/s1 |
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Potential Energy Epot(MMFF94)=111.954 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 554.602 g/mol | logS: -6.93519 | SlogP: 2.337 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.184489 | Sterimol/B1: 2.4505 | Sterimol/B2: 5.09264 | Sterimol/B3: 6.52702 | |||
| Sterimol/B4: 8.84301 | Sterimol/L: 18.3128 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 812.164 | Positive charged surface: 424.198 | Negative charged surface: 387.967 | Volume: 512.125 | |||
| Hydrophobic surface: 646.292 | Hydrophilic surface: 165.872 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | 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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