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| SMILES: | O1C(CO)C(O)C(O)C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])CCC(OC)=O)Cc 2ccccc2)C)C1O |
| InChI: | InChI=1/C24H36N4O10/c1-12(21(33)28-18-20(32)19(31)16(11-29)38-24(18)36)26-23(35)15(10-13-6-4-3-5-7-13)27-22(34)14(25)8-9-17(30)37-2/h3-7,12,14-16,18-20,24,29,31-32,36H,8-11,25H2,1-2H3,(H,26,35)(H,27,34)(H,28,33)/p+1/t12-,14-,15-,16+,18-,19-,20+,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=94.1248 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 541.578 g/mol | logS: -1.78571 | SlogP: -4.30163 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0660145 | Sterimol/B1: 2.53624 | Sterimol/B2: 4.93785 | Sterimol/B3: 6.50945 | |||
| Sterimol/B4: 9.92194 | Sterimol/L: 20.7922 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 859.294 | Positive charged surface: 613.708 | Negative charged surface: 245.586 | Volume: 497.625 | |||
| Hydrophobic surface: 527.38 | Hydrophilic surface: 331.914 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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