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| SMILES: | O=C([O-])C1[NH2+]CC(C(C)=C)C1CC(=O)NC(CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C15H22N2O7/c1-7(2)9-6-16-13(15(23)24)8(9)5-11(18)17-10(14(21)22)3-4-12(19)20/h8-10,13,16H,1,3-6H2,2H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-2/t8-,9+,10-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=66.2337 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.332 g/mol | logS: -1.36187 | SlogP: -5.3547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.159455 | Sterimol/B1: 2.32674 | Sterimol/B2: 4.0025 | Sterimol/B3: 4.7969 | |||
| Sterimol/B4: 8.40131 | Sterimol/L: 13.6927 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 546.125 | Positive charged surface: 295.581 | Negative charged surface: 250.544 | Volume: 303 | |||
| Hydrophobic surface: 217.406 | Hydrophilic surface: 328.719 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 6 | Basic groups: 1 | |||
| 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: 0 | ||||
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