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| SMILES: | P1(OC2C(OC(N3C=CC(=NC3=O)NC(=O)CCC)C2OC(=O)CCC)CO1)(=O)[O-] |
| InChI: | InChI=1/C17H24N3O9P/c1-3-5-12(21)18-11-7-8-20(17(23)19-11)16-15(28-13(22)6-4-2)14-10(27-16)9-26-30(24,25)29-14/h7-8,10,14-16H,3-6,9H2,1-2H3,(H,24,25)(H,18,19,21,23)/p-1/t10-,14-,15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=-4.57306 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 444.357 g/mol | logS: -2.9688 | SlogP: -0.4991 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0639968 | Sterimol/B1: 3.50425 | Sterimol/B2: 3.8367 | Sterimol/B3: 4.45158 | |||
| Sterimol/B4: 7.60796 | Sterimol/L: 20.0025 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.03 | Positive charged surface: 423.462 | Negative charged surface: 264.568 | Volume: 372.125 | |||
| Hydrophobic surface: 392.86 | Hydrophilic surface: 295.17 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 2 | 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: 1 | ||||
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