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| SMILES: | O1c2cc(ccc2OC1)C(N1C(CCC1=O)C(=O)[O-])c1cc(OC)c(OC)c(OC)c1 |
| InChI: | InChI=1/C22H23NO8/c1-27-17-9-13(10-18(28-2)21(17)29-3)20(23-14(22(25)26)5-7-19(23)24)12-4-6-15-16(8-12)31-11-30-15/h4,6,8-10,14,20H,5,7,11H2,1-3H3,(H,25,26)/p-1/t14-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=111.716 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.417 g/mol | logS: -3.78798 | SlogP: 1.3669 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.211589 | Sterimol/B1: 2.30996 | Sterimol/B2: 3.25823 | Sterimol/B3: 6.13039 | |||
| Sterimol/B4: 9.79116 | Sterimol/L: 16.2428 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.423 | Positive charged surface: 467.42 | Negative charged surface: 190.003 | Volume: 387.25 | |||
| Hydrophobic surface: 488.765 | Hydrophilic surface: 168.658 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 6 | Acid groups: 2 | 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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