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| SMILES: | O1CCOc2c1cc(cc2)\C=C\C(OCC(=O)NC1CCC(CC1)C)=O |
| InChI: | InChI=1/C20H25NO5/c1-14-2-6-16(7-3-14)21-19(22)13-26-20(23)9-5-15-4-8-17-18(12-15)25-11-10-24-17/h4-5,8-9,12,14,16H,2-3,6-7,10-11,13H2,1H3,(H,21,22)/b9-5+/t14-,16+ |
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Potential Energy Epot(MMFF94)=78.3351 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 359.422 g/mol | logS: -4.68096 | SlogP: 2.7091 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.026242 | Sterimol/B1: 2.24263 | Sterimol/B2: 2.68781 | Sterimol/B3: 5.21654 | |||
| Sterimol/B4: 5.70894 | Sterimol/L: 21.7822 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.15 | Positive charged surface: 456.615 | Negative charged surface: 197.535 | Volume: 348.5 | |||
| Hydrophobic surface: 533.222 | Hydrophilic surface: 120.928 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.