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| SMILES: | O1c2cc(ccc2OC1)C(NC(=O)C12CC3CC(C1)CC(C2)C3)CC(=O)[O-] |
| InChI: | InChI=1/C21H25NO5/c23-19(24)7-16(15-1-2-17-18(6-15)27-11-26-17)22-20(25)21-8-12-3-13(9-21)5-14(4-12)10-21/h1-2,6,12-14,16H,3-5,7-11H2,(H,22,25)(H,23,24)/p-1/t12-,13+,14-,16-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=45.2157 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.425 g/mol | logS: -5.02219 | SlogP: 2.0245 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124072 | Sterimol/B1: 2.85521 | Sterimol/B2: 5.07072 | Sterimol/B3: 5.39382 | |||
| Sterimol/B4: 6.1159 | Sterimol/L: 15.2326 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.236 | Positive charged surface: 405.509 | Negative charged surface: 189.727 | Volume: 343.625 | |||
| Hydrophobic surface: 431.699 | Hydrophilic surface: 163.537 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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