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| SMILES: | O=C(Nc1c2c(ccc1)c(NC(=O)CCCC(=O)[O-])ccc2)CCCC(=O)[O-] |
| InChI: | InChI=1/C20H22N2O6/c23-17(9-3-11-19(25)26)21-15-7-1-5-13-14(15)6-2-8-16(13)22-18(24)10-4-12-20(27)28/h1-2,5-8H,3-4,9-12H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/p-2 |
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Potential Energy Epot(MMFF94)=60.1848 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.388 g/mol | logS: -4.11074 | SlogP: 0.5572 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00600312 | Sterimol/B1: 2.37165 | Sterimol/B2: 2.37799 | Sterimol/B3: 2.5638 | |||
| Sterimol/B4: 7.61724 | Sterimol/L: 24.2087 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.666 | Positive charged surface: 360.423 | Negative charged surface: 297.172 | Volume: 354 | |||
| Hydrophobic surface: 404.58 | Hydrophilic surface: 264.086 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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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