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| SMILES: | O(C1C=C(CC(O)C1O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N)c1cc(C)c(cc1)C |
| InChI: | InChI=1/C24H28N2O6/c1-13-3-8-18(9-14(13)2)32-21-12-16(11-20(28)22(21)29)24(31)26-19(23(25)30)10-15-4-6-17(27)7-5-15/h3-9,12,19-22,27-29H,10-11H2,1-2H3,(H2,25,30)(H,26,31)/t19-,20+,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=125.556 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.496 g/mol | logS: -4.44274 | SlogP: 1.02111 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.167854 | Sterimol/B1: 3.29449 | Sterimol/B2: 4.30769 | Sterimol/B3: 7.10624 | |||
| Sterimol/B4: 7.20238 | Sterimol/L: 17.2019 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.571 | Positive charged surface: 446.224 | Negative charged surface: 280.347 | Volume: 413.625 | |||
| Hydrophobic surface: 457.472 | Hydrophilic surface: 269.099 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.