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| SMILES: | O1C(C2OC(OC2C1N1C=CC(=O)NC1=O)(C)C)COC(c1ccccc1)(c1ccccc1)c1 ccccc1 |
| InChI: | InChI=1/C31H30N2O6/c1-30(2)38-26-24(37-28(27(26)39-30)33-19-18-25(34)32-29(33)35)20-36-31(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-19,24,26-28H,20H2,1-2H3,(H,32,34,35)/t24-,26-,27-,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=158.953 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 526.589 g/mol | logS: -7.07011 | SlogP: 4.6171 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.238938 | Sterimol/B1: 3.47912 | Sterimol/B2: 3.77642 | Sterimol/B3: 7.80102 | |||
| Sterimol/B4: 8.03306 | Sterimol/L: 15.6527 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 779.861 | Positive charged surface: 453.35 | Negative charged surface: 326.511 | Volume: 493.125 | |||
| Hydrophobic surface: 616.031 | Hydrophilic surface: 163.83 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.