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| SMILES: | Oc1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)N1CCCC1C(=O)[O-] |
| InChI: | InChI=1/C19H26N2O6/c1-19(2,3)27-18(26)20-14(11-12-6-8-13(22)9-7-12)16(23)21-10-4-5-15(21)17(24)25/h6-9,14-15,22H,4-5,10-11H2,1-3H3,(H,20,26)(H,24,25)/p-1/t14-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=61.1021 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.417 g/mol | logS: -3.16423 | SlogP: 0.56887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109876 | Sterimol/B1: 3.47967 | Sterimol/B2: 4.10518 | Sterimol/B3: 4.59079 | |||
| Sterimol/B4: 7.37265 | Sterimol/L: 14.8808 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.052 | Positive charged surface: 396.429 | Negative charged surface: 234.623 | Volume: 358 | |||
| Hydrophobic surface: 406.584 | Hydrophilic surface: 224.468 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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