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| SMILES: | O=C([O-])C1(NC(=O)CCC([NH3+])C(=O)[O-])C2CC3CC1CC(C2)C3 |
| InChI: | InChI=1/C16H24N2O5/c17-12(14(20)21)1-2-13(19)18-16(15(22)23)10-4-8-3-9(6-10)7-11(16)5-8/h8-12H,1-7,17H2,(H,18,19)(H,20,21)(H,22,23)/p-1/t8-,9+,10-,11+,12-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=61.6732 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.369 g/mol | logS: -2.72739 | SlogP: -2.812 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106074 | Sterimol/B1: 2.99163 | Sterimol/B2: 3.83476 | Sterimol/B3: 4.0294 | |||
| Sterimol/B4: 6.46415 | Sterimol/L: 15.5354 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 525.435 | Positive charged surface: 349.181 | Negative charged surface: 176.254 | Volume: 295 | |||
| Hydrophobic surface: 293.442 | Hydrophilic surface: 231.993 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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