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| SMILES: | P(OCC1OC(N2C=C(F)C(=O)NC2=O)CC1O)(OCC1OC(N2C=C(F)C(=O)NC2=O) CC1O)(=O)[O-] |
| InChI: | InChI=1/C18H21F2N4O12P/c19-7-3-23(17(29)21-15(7)27)13-1-9(25)11(35-13)5-33-37(31,32)34-6-12-10(26)2-14(36-12)24-4-8(20)16(28)22-18(24)30/h3-4,9-14,25-26H,1-2,5-6H2,(H,31,32)(H,21,27,29)(H,22,28,30)/p-1/t9-,10-,11-,12+,13-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=-16.0537 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 553.344 g/mol | logS: -2.14668 | SlogP: -2.6872 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0484637 | Sterimol/B1: 4.24255 | Sterimol/B2: 4.2926 | Sterimol/B3: 5.0379 | |||
| Sterimol/B4: 7.31302 | Sterimol/L: 19.4293 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 756.899 | Positive charged surface: 394.92 | Negative charged surface: 361.978 | Volume: 409.75 | |||
| Hydrophobic surface: 354.223 | Hydrophilic surface: 402.676 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 10 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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