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| SMILES: | O1c2c(ccc(OCC(=O)NC(CC(C)C)C(O)=O)c2)C(=CC1=O)CCC |
| InChI: | InChI=1/C20H25NO6/c1-4-5-13-9-19(23)27-17-10-14(6-7-15(13)17)26-11-18(22)21-16(20(24)25)8-12(2)3/h6-7,9-10,12,16H,4-5,8,11H2,1-3H3,(H,21,22)(H,24,25)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.3631 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.421 g/mol | logS: -5.91005 | SlogP: 2.7834 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0645307 | Sterimol/B1: 2.16168 | Sterimol/B2: 4.0136 | Sterimol/B3: 5.30014 | |||
| Sterimol/B4: 8.2789 | Sterimol/L: 18.0197 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.555 | Positive charged surface: 417.926 | Negative charged surface: 253.629 | Volume: 357.75 | |||
| Hydrophobic surface: 410.861 | Hydrophilic surface: 260.694 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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Ions/Tautomers related molecules
