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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-/m0/s1 |
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Potential Energy Epot(MMFF94)=147.02 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: 0.18573 | Sterimol/B1: 3.60965 | Sterimol/B2: 3.78322 | Sterimol/B3: 6.96385 | |||
| Sterimol/B4: 9.82989 | Sterimol/L: 15.8815 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 777.991 | Positive charged surface: 440.725 | Negative charged surface: 337.265 | Volume: 485.625 | |||
| Hydrophobic surface: 678.315 | Hydrophilic surface: 99.676 | |||||
| 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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