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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C([NH3+])C(O)C)C(=O)NC(C(=O)NC(CCCC[NH3+ ])C(=O)[O-])CO |
| InChI: | InChI=1/C22H35N5O8/c1-12(29)18(24)21(33)26-16(10-13-5-7-14(30)8-6-13)19(31)27-17(11-28)20(32)25-15(22(34)35)4-2-3-9-23/h5-8,12,15-18,28-30H,2-4,9-11,23-24H2,1H3,(H,25,32)(H,26,33)(H,27,31)(H,34,35)/p+1/t12-,15-,16-,17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=79.195 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 498.557 g/mol | logS: -1.69334 | SlogP: -5.46523 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109727 | Sterimol/B1: 2.27765 | Sterimol/B2: 3.75298 | Sterimol/B3: 6.48619 | |||
| Sterimol/B4: 10.5281 | Sterimol/L: 19.9499 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 816.358 | Positive charged surface: 585.779 | Negative charged surface: 230.579 | Volume: 465.375 | |||
| Hydrophobic surface: 430.536 | Hydrophilic surface: 385.822 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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