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| SMILES: | O1C(CO)C(NC(=O)C(NC(OCc2ccccc2)=O)Cc2ccccc2)C([O-])C1n1c2ncn c(N)c2nc1 |
| InChI: | InChI=1/C27H28N7O6/c28-23-21-24(30-14-29-23)34(15-31-21)26-22(36)20(19(12-35)40-26)33-25(37)18(11-16-7-3-1-4-8-16)32-27(38)39-13-17-9-5-2-6-10-17/h1-10,14-15,18-20,22,26,35H,11-13H2,(H,32,38)(H,33,37)(H2,28,29,30)/q-1/t18-,19-,20-,22+,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=87.0876 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 546.564 g/mol | logS: -5.25597 | SlogP: 1.48167 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0549125 | Sterimol/B1: 2.18436 | Sterimol/B2: 3.67208 | Sterimol/B3: 4.38369 | |||
| Sterimol/B4: 11.3533 | Sterimol/L: 22.4268 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 867.148 | Positive charged surface: 550.28 | Negative charged surface: 316.868 | Volume: 496 | |||
| Hydrophobic surface: 550.524 | Hydrophilic surface: 316.624 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| 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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