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| SMILES: | O1c2c(ccc(OCC(=O)NC(CC(C)C)C(=O)[O-])c2)C(=CC1=O)CC |
| InChI: | InChI=1/C19H23NO6/c1-4-12-8-18(22)26-16-9-13(5-6-14(12)16)25-10-17(21)20-15(19(23)24)7-11(2)3/h5-6,8-9,11,15H,4,7,10H2,1-3H3,(H,20,21)(H,23,24)/p-1/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=79.2555 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.386 g/mol | logS: -5.65528 | SlogP: 1.0586 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.042984 | Sterimol/B1: 3.36385 | Sterimol/B2: 3.47819 | Sterimol/B3: 4.22811 | |||
| Sterimol/B4: 7.2894 | Sterimol/L: 17.3538 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.792 | Positive charged surface: 382.725 | Negative charged surface: 251.067 | Volume: 342.875 | |||
| Hydrophobic surface: 387.492 | Hydrophilic surface: 246.3 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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