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| SMILES: | P(O)(O)(=O)Cc1ccc(cc1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(=O )[O-] |
| InChI: | InChI=1/C25H24NO7P/c27-24(28)23(13-16-9-11-17(12-10-16)15-34(30,31)32)26-25(29)33-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22-23H,13-15H2,(H,26,29)(H,27,28)(H2,30,31,32)/p-1/t23-/m1/s1 |
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Potential Energy Epot(MMFF94)=33.9455 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 480.433 g/mol | logS: -5.48234 | SlogP: 1.76017 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.046425 | Sterimol/B1: 2.56963 | Sterimol/B2: 3.38881 | Sterimol/B3: 3.53999 | |||
| Sterimol/B4: 11.3808 | Sterimol/L: 18.2936 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 755.892 | Positive charged surface: 396.364 | Negative charged surface: 349.28 | Volume: 432.625 | |||
| Hydrophobic surface: 513.746 | Hydrophilic surface: 242.146 | |||||
| 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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