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| SMILES: | Clc1ccc(Cl)cc1NC(OC12C(C(N(C)C)C(=O)C(C(=O)N)C1=O)C(O)C1C(=C 2O)C(=O)c2c(cccc2O)C1(O)C)=O |
| InChI: | InChI=1/C29H27Cl2N3O10/c1-28(43)11-5-4-6-14(35)15(11)21(36)16-18(28)23(38)19-20(34(2)3)22(37)17(26(32)41)25(40)29(19,24(16)39)44-27(42)33-13-9-10(30)7-8-12(13)31/h4-9,17-20,23,35,38-39,43H,1-3H3,(H2,32,41)(H,33,42)/t17-,18+,19+,20-,23+,28-,29+/m0/s1 |
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Potential Energy Epot(MMFF94)=219.235 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 648.452 g/mol | logS: -5.82981 | SlogP: 2.0043 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.253037 | Sterimol/B1: 3.68647 | Sterimol/B2: 7.1195 | Sterimol/B3: 7.17022 | |||
| Sterimol/B4: 7.8997 | Sterimol/L: 16.2821 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 816.751 | Positive charged surface: 471.116 | Negative charged surface: 345.635 | Volume: 523.375 | |||
| Hydrophobic surface: 539.832 | Hydrophilic surface: 276.919 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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