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| SMILES: | O(C(=O)C1C2CC(C(C2)C1C(O)=O)C)CC(CC)(COC(=O)CCCCCN)CO |
| InChI: | InChI=1/C22H37NO7/c1-3-22(11-24,12-29-17(25)7-5-4-6-8-23)13-30-21(28)18-15-9-14(2)16(10-15)19(18)20(26)27/h14-16,18-19,24H,3-13,23H2,1-2H3,(H,26,27)/t14-,15+,16+,18+,19-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=95.4353 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.538 g/mol | logS: -3.19627 | SlogP: 1.9735 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0405962 | Sterimol/B1: 2.72975 | Sterimol/B2: 3.50195 | Sterimol/B3: 4.47278 | |||
| Sterimol/B4: 7.0505 | Sterimol/L: 22.8614 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.747 | Positive charged surface: 574.381 | Negative charged surface: 153.366 | Volume: 419.5 | |||
| Hydrophobic surface: 498.239 | Hydrophilic surface: 229.508 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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.