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| SMILES: | Oc1ccc(cc1)CCC(=O)NNC(=O)C1C2CC(C=C2)C1C(=O)[O-] |
| InChI: | InChI=1/C18H20N2O5/c21-13-6-1-10(2-7-13)3-8-14(22)19-20-17(23)15-11-4-5-12(9-11)16(15)18(24)25/h1-2,4-7,11-12,15-16,21H,3,8-9H2,(H,19,22)(H,20,23)(H,24,25)/p-1/t11-,12+,15+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=54.8486 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.359 g/mol | logS: -1.99787 | SlogP: -0.33963 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0440838 | Sterimol/B1: 2.39518 | Sterimol/B2: 3.56795 | Sterimol/B3: 4.7203 | |||
| Sterimol/B4: 5.19221 | Sterimol/L: 19.0798 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.333 | Positive charged surface: 356.974 | Negative charged surface: 238.359 | Volume: 313.625 | |||
| Hydrophobic surface: 361.32 | Hydrophilic surface: 234.013 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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