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| SMILES: | O(C(=O)C1CCCCC1NC(=O)C(NC(OC(C)(C)C)=O)CC(OC(C)(C)C)=O)Cc1cc ccc1 |
| InChI: | InChI=1/C27H40N2O7/c1-26(2,3)35-22(30)16-21(29-25(33)36-27(4,5)6)23(31)28-20-15-11-10-14-19(20)24(32)34-17-18-12-8-7-9-13-18/h7-9,12-13,19-21H,10-11,14-17H2,1-6H3,(H,28,31)(H,29,33)/t19-,20-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=95.1165 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 504.624 g/mol | logS: -5.46777 | SlogP: 4.2963 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.12762 | Sterimol/B1: 2.3084 | Sterimol/B2: 3.15124 | Sterimol/B3: 6.98882 | |||
| Sterimol/B4: 11.4797 | Sterimol/L: 19.3223 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 868.728 | Positive charged surface: 596.539 | Negative charged surface: 272.189 | Volume: 500.25 | |||
| Hydrophobic surface: 675.865 | Hydrophilic surface: 192.863 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.