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| SMILES: | O(CCC)c1cc(ccc1OCCC)C(=O)CCC(=O)NC(C(CC)C)C(=O)[O-] |
| InChI: | InChI=1/C22H33NO6/c1-5-12-28-18-10-8-16(14-19(18)29-13-6-2)17(24)9-11-20(25)23-21(22(26)27)15(4)7-3/h8,10,14-15,21H,5-7,9,11-13H2,1-4H3,(H,23,25)(H,26,27)/p-1/t15-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=67.1864 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.499 g/mol | logS: -4.28718 | SlogP: 2.5079 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0259759 | Sterimol/B1: 2.01587 | Sterimol/B2: 3.83248 | Sterimol/B3: 4.03221 | |||
| Sterimol/B4: 11.2358 | Sterimol/L: 20.4039 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 775.575 | Positive charged surface: 530.569 | Negative charged surface: 245.005 | Volume: 411.75 | |||
| Hydrophobic surface: 546.857 | Hydrophilic surface: 228.718 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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