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| SMILES: | Clc1ccc(Cl)cc1NC(OC12C(C(N(C)C)C(O)=C(C(=O)N)C1=O)C(O)C1C(C2 =O)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/h4-9,16,18-20,23,35,37-38,43H,1-3H3,(H2,32,41)(H,33,42)/t16-,18-,19-,20+,23-,28+,29-/m1/s1 |
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Potential Energy Epot(MMFF94)=206.768 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 648.452 g/mol | logS: -6.14966 | SlogP: 2.0043 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.206424 | Sterimol/B1: 4.46899 | Sterimol/B2: 5.70644 | Sterimol/B3: 5.72757 | |||
| Sterimol/B4: 8.28076 | Sterimol/L: 15.9736 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.817 | Positive charged surface: 437.26 | Negative charged surface: 356.557 | Volume: 519 | |||
| Hydrophobic surface: 525.724 | Hydrophilic surface: 268.093 | |||||
| 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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