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| SMILES: | Oc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCCCCCC(=O)[O-] |
| InChI: | InChI=1/C22H24N2O5/c25-18-12-10-16(11-13-18)15-19(24-21(28)17-7-3-1-4-8-17)22(29)23-14-6-2-5-9-20(26)27/h1,3-4,7-8,10-13,15,25H,2,5-6,9,14H2,(H,23,29)(H,24,28)(H,26,27)/p-1/b19-15+ |
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Potential Energy Epot(MMFF94)=62.4576 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.435 g/mol | logS: -4.42442 | SlogP: 1.5896 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0597998 | Sterimol/B1: 3.37261 | Sterimol/B2: 3.67535 | Sterimol/B3: 4.21082 | |||
| Sterimol/B4: 9.91151 | Sterimol/L: 19.4122 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.891 | Positive charged surface: 422.658 | Negative charged surface: 288.233 | Volume: 382.75 | |||
| Hydrophobic surface: 500.502 | Hydrophilic surface: 210.389 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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