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| SMILES: | O1C2CC[NH+](CC=C(COC(=O)C(O)(C)C(C)C(O)C(CC)C1=O)C2=O)C |
| InChI: | InChI=1/C19H29NO7/c1-5-13-15(21)11(2)19(3,25)18(24)26-10-12-6-8-20(4)9-7-14(16(12)22)27-17(13)23/h6,11,13-15,21,25H,5,7-10H2,1-4H3/p+1/b12-6-/t11-,13-,14-,15+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=67.7336 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.449 g/mol | logS: -2.55117 | SlogP: -1.3569 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.178983 | Sterimol/B1: 2.17066 | Sterimol/B2: 4.21247 | Sterimol/B3: 4.36817 | |||
| Sterimol/B4: 9.61328 | Sterimol/L: 13.4409 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.778 | Positive charged surface: 425.141 | Negative charged surface: 142.637 | Volume: 366.625 | |||
| Hydrophobic surface: 353.164 | Hydrophilic surface: 214.614 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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