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| SMILES: | P(O)(O)(=O)CCC(NC(=O)Cc1ccccc1)(C(=O)[O-])C |
| InChI: | InChI=1/C13H18NO6P/c1-13(12(16)17,7-8-21(18,19)20)14-11(15)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)/p-1/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=-18.1963 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 314.254 g/mol | logS: -1.70823 | SlogP: -1.64853 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.134414 | Sterimol/B1: 2.07619 | Sterimol/B2: 3.27125 | Sterimol/B3: 5.53716 | |||
| Sterimol/B4: 6.06971 | Sterimol/L: 14.9519 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 518.661 | Positive charged surface: 275.632 | Negative charged surface: 243.03 | Volume: 271.375 | |||
| Hydrophobic surface: 308.662 | Hydrophilic surface: 209.999 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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