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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)=59.7266 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: 0.103635 | Sterimol/B1: 2.1224 | Sterimol/B2: 3.06377 | Sterimol/B3: 5.02921 | |||
| Sterimol/B4: 7.35966 | Sterimol/L: 14.8819 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.256 | Positive charged surface: 282.722 | Negative charged surface: 256.534 | Volume: 304.875 | |||
| Hydrophobic surface: 216.263 | Hydrophilic surface: 322.993 | |||||
| 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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