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| SMILES: | P(OCC1OC(N2C=C(Cc3ccccc3)C(=O)NC2=O)CC1)(=O)([O-])[O-] |
| InChI: | InChI=1/C16H19N2O7P/c19-15-12(8-11-4-2-1-3-5-11)9-18(16(20)17-15)14-7-6-13(25-14)10-24-26(21,22)23/h1-5,9,13-14H,6-8,10H2,(H,17,19,20)(H2,21,22,23)/p-2/t13-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=4.87521 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.293 g/mol | logS: -2.44985 | SlogP: -1.05503 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0915612 | Sterimol/B1: 3.48367 | Sterimol/B2: 3.62884 | Sterimol/B3: 4.01033 | |||
| Sterimol/B4: 7.35834 | Sterimol/L: 16.3725 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.353 | Positive charged surface: 316.646 | Negative charged surface: 293.707 | Volume: 320.125 | |||
| Hydrophobic surface: 366.127 | Hydrophilic surface: 244.226 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 3 | 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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