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| SMILES: | O(CC(=O)NCCCCCC(=O)[O-])c1cc2c(cc1)cccc2 |
| InChI: | InChI=1/C18H21NO4/c20-17(19-11-5-1-2-8-18(21)22)13-23-16-10-9-14-6-3-4-7-15(14)12-16/h3-4,6-7,9-10,12H,1-2,5,8,11,13H2,(H,19,20)(H,21,22)/p-1 |
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Potential Energy Epot(MMFF94)=49.2988 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 314.361 g/mol | logS: -4.22923 | SlogP: 1.6451 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00664426 | Sterimol/B1: 2.38148 | Sterimol/B2: 2.3911 | Sterimol/B3: 3.73968 | |||
| Sterimol/B4: 4.47611 | Sterimol/L: 22.7461 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.037 | Positive charged surface: 371.133 | Negative charged surface: 243.833 | Volume: 310.625 | |||
| Hydrophobic surface: 463.798 | Hydrophilic surface: 162.239 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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