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| SMILES: | P(OC1CC(OC1CO)N1C=C(C)C(=O)NC1=O)(OCC1OC(N2C=CC(=NC2=O)N)C(O )C1O)(=O)[O-] |
| InChI: | InChI=1/C19H26N5O12P/c1-8-5-24(19(30)22-16(8)28)13-4-9(10(6-25)34-13)36-37(31,32)33-7-11-14(26)15(27)17(35-11)23-3-2-12(20)21-18(23)29/h2-3,5,9-11,13-15,17,25-27H,4,6-7H2,1H3,(H,31,32)(H2,20,21,29)(H,22,28,30)/p-1/t9-,10+,11-,13-,14+,15+,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=-9.27493 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 546.406 g/mol | logS: -1.1816 | SlogP: -3.8975 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0895527 | Sterimol/B1: 2.57635 | Sterimol/B2: 4.93938 | Sterimol/B3: 6.76837 | |||
| Sterimol/B4: 7.87916 | Sterimol/L: 20.7094 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 780.031 | Positive charged surface: 469.886 | Negative charged surface: 310.144 | Volume: 436.125 | |||
| Hydrophobic surface: 342.414 | Hydrophilic surface: 437.617 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 11 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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