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| SMILES: | P(Oc1ccccc1)(O)(=O)C(NC(=O)CCC(=O)[O-])CCCC |
| InChI: | InChI=1/C15H22NO6P/c1-2-3-9-14(16-13(17)10-11-15(18)19)23(20,21)22-12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)/p-1/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=5.90099 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.308 g/mol | logS: -2.60113 | SlogP: 0.3432 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0496417 | Sterimol/B1: 2.49769 | Sterimol/B2: 3.35529 | Sterimol/B3: 3.55718 | |||
| Sterimol/B4: 9.56491 | Sterimol/L: 17.7932 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.359 | Positive charged surface: 360.662 | Negative charged surface: 251.697 | Volume: 314.125 | |||
| Hydrophobic surface: 394.302 | Hydrophilic surface: 218.057 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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