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| SMILES: | O1C(COC(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccccc2)C(OC(=O)CCC(=O)[ O-])CC1N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C35H36N2O10/c1-22-20-37(34(42)36-33(22)41)30-19-28(47-32(40)18-17-31(38)39)29(46-30)21-45-35(23-7-5-4-6-8-23,24-9-13-26(43-2)14-10-24)25-11-15-27(44-3)16-12-25/h4-16,20,28-30H,17-19,21H2,1-3H3,(H,38,39)(H,36,41,42)/p-1/t28-,29-,30+/m0/s1 |
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Potential Energy Epot(MMFF94)=97.4228 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 643.669 g/mol | logS: -6.67339 | SlogP: 3.3363 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.455074 | Sterimol/B1: 4.16794 | Sterimol/B2: 5.16392 | Sterimol/B3: 10.836 | |||
| Sterimol/B4: 13.079 | Sterimol/L: 18.0383 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 978.204 | Positive charged surface: 618.421 | Negative charged surface: 359.782 | Volume: 597.625 | |||
| Hydrophobic surface: 713.174 | Hydrophilic surface: 265.03 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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