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| SMILES: | Brc1cc(ccc1OC)C1C2C(=NC(=C)C1C(OC(CC)C)=O)CC(CC2=O)c1ccc(Cl) cc1 |
| InChI: | InChI=1/C28H29BrClNO4/c1-5-15(2)35-28(33)25-16(3)31-22-13-19(17-6-9-20(30)10-7-17)14-23(32)27(22)26(25)18-8-11-24(34-4)21(29)12-18/h6-12,15,19,25-27H,3,5,13-14H2,1-2,4H3/t15-,19-,25+,26-,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=135.696 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 558.9 g/mol | logS: -7.03155 | SlogP: 6.8838 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.163772 | Sterimol/B1: 2.3272 | Sterimol/B2: 4.84161 | Sterimol/B3: 6.25609 | |||
| Sterimol/B4: 12.0802 | Sterimol/L: 15.4352 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 762.344 | Positive charged surface: 423.907 | Negative charged surface: 338.436 | Volume: 483.375 | |||
| Hydrophobic surface: 658.117 | Hydrophilic surface: 104.227 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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