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| SMILES: | Clc1cc(ccc1)COC1(CC(OCC=C)C2OC(OC2C1)(C)C)C(=O)NC |
| InChI: | InChI=1/C21H28ClNO5/c1-5-9-25-16-11-21(19(24)23-4,12-17-18(16)28-20(2,3)27-17)26-13-14-7-6-8-15(22)10-14/h5-8,10,16-18H,1,9,11-13H2,2-4H3,(H,23,24)/t16-,17+,18-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=128.669 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.91 g/mol | logS: -4.74369 | SlogP: 3.4929 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.213731 | Sterimol/B1: 2.90315 | Sterimol/B2: 4.02344 | Sterimol/B3: 5.78254 | |||
| Sterimol/B4: 9.38742 | Sterimol/L: 15.7424 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.381 | Positive charged surface: 415.524 | Negative charged surface: 270.857 | Volume: 385.5 | |||
| Hydrophobic surface: 530.822 | Hydrophilic surface: 155.559 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.