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| SMILES: | P(OP(OP(OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O)(=O)[O-])(=O)[O-])(=O )([O-])[O-] |
| InChI: | InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6+,7-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=-5.94107 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 480.108 g/mol | logS: 0.47953 | SlogP: -7.8967 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0578914 | Sterimol/B1: 3.22 | Sterimol/B2: 3.44852 | Sterimol/B3: 4.09171 | |||
| Sterimol/B4: 8.37964 | Sterimol/L: 16.6349 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.508 | Positive charged surface: 226.566 | Negative charged surface: 395.942 | Volume: 309.125 | |||
| Hydrophobic surface: 135.219 | Hydrophilic surface: 487.289 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 7 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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