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| SMILES: | P(=O)([O-])(NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)CCC1OC(N2C=C(C)C( =O)NC2=O)CC1N=[N+]=[N-] |
| InChI: | InChI=1/C23H28N7O7P/c1-13-12-30(23(33)26-21(13)31)20-10-17(27-29-24)19(37-20)7-8-38(34,35)28-18(22(32)36-2)9-14-11-25-16-6-4-3-5-15(14)16/h3-6,11-12,17-20,25H,7-10H2,1-2H3,(H,26,31,33)(H2,28,34,35)/p-1/t17-,18-,19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=-4.5812 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 544.485 g/mol | logS: -2.78323 | SlogP: 0.96437 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.124179 | Sterimol/B1: 2.72257 | Sterimol/B2: 3.19819 | Sterimol/B3: 6.20968 | |||
| Sterimol/B4: 10.0393 | Sterimol/L: 16.8843 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 795.527 | Positive charged surface: 446.415 | Negative charged surface: 346.329 | Volume: 473.25 | |||
| Hydrophobic surface: 456.241 | Hydrophilic surface: 339.286 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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