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| SMILES: | O1c2cc(ccc2OC1)CNC(=O)COC(=O)CC1C2CC(C1)CC2 |
| InChI: | InChI=1/C19H23NO5/c21-18(20-9-13-2-4-16-17(7-13)25-11-24-16)10-23-19(22)8-15-6-12-1-3-14(15)5-12/h2,4,7,12,14-15H,1,3,5-6,8-11H2,(H,20,21)/t12-,14+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=88.6764 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.395 g/mol | logS: -4.99065 | SlogP: 2.6674 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0367489 | Sterimol/B1: 2.43423 | Sterimol/B2: 3.01146 | Sterimol/B3: 3.98666 | |||
| Sterimol/B4: 5.60961 | Sterimol/L: 20.3729 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.469 | Positive charged surface: 447.821 | Negative charged surface: 174.647 | Volume: 326.5 | |||
| Hydrophobic surface: 478.997 | Hydrophilic surface: 143.472 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.