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| SMILES: | P(OC1C(O)C(OC1CO)N1C=CC(=O)NC1=O)(OCC1OC(n2c3ncnc(N)c3nc2)C( [O-])C1O)(=O)[O-] |
| InChI: | InChI=1/C19H23N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)17-12(30)11(29)8(37-17)4-35-39(33,34)38-14-7(3-27)36-18(13(14)31)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29,31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)/q-1/p-1/t7-,8+,11-,12-,13-,14+,17+,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=22.8031 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 571.396 g/mol | logS: -1.72213 | SlogP: -4.495 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101838 | Sterimol/B1: 3.17331 | Sterimol/B2: 4.85417 | Sterimol/B3: 5.18979 | |||
| Sterimol/B4: 7.56109 | Sterimol/L: 20.9544 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 781.818 | Positive charged surface: 470.92 | Negative charged surface: 310.898 | Volume: 438.25 | |||
| Hydrophobic surface: 303.14 | Hydrophilic surface: 478.678 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 12 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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