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| SMILES: | O=C(NCc1cc(ccc1)CNC(=O)CCCC(=O)[O-])CCCC(=O)[O-] |
| InChI: | InChI=1/C18H24N2O6/c21-15(6-2-8-17(23)24)19-11-13-4-1-5-14(10-13)12-20-16(22)7-3-9-18(25)26/h1,4-5,10H,2-3,6-9,11-12H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-2 |
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Potential Energy Epot(MMFF94)=14.3261 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.382 g/mol | logS: -2.12094 | SlogP: -0.7078 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0541518 | Sterimol/B1: 2.22255 | Sterimol/B2: 2.28409 | Sterimol/B3: 4.49688 | |||
| Sterimol/B4: 11.721 | Sterimol/L: 16.9771 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.122 | Positive charged surface: 414.48 | Negative charged surface: 273.642 | Volume: 342.375 | |||
| Hydrophobic surface: 383.036 | Hydrophilic surface: 305.086 | |||||
| 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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