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| SMILES: | O(C1CCCC1)c1ccc(cc1)C(NC(=O)C12CC3CC(C1)CC(C2)C3)CC(O)=O |
| InChI: | InChI=1/C25H33NO4/c27-23(28)12-22(19-5-7-21(8-6-19)30-20-3-1-2-4-20)26-24(29)25-13-16-9-17(14-25)11-18(10-16)15-25/h5-8,16-18,20,22H,1-4,9-15H2,(H,26,29)(H,27,28)/t16-,17+,18-,22-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=76.1898 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.542 g/mol | logS: -5.81294 | SlogP: 4.9519 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0651371 | Sterimol/B1: 2.95492 | Sterimol/B2: 4.82934 | Sterimol/B3: 5.95143 | |||
| Sterimol/B4: 5.95998 | Sterimol/L: 19.0811 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.518 | Positive charged surface: 503.759 | Negative charged surface: 191.759 | Volume: 404.25 | |||
| Hydrophobic surface: 583.762 | Hydrophilic surface: 111.756 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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: 0 | ||||
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Ions/Tautomers related molecules
