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| SMILES: | O1CCCC1CN(C(=O)c1cc(OC)c(OC)cc1)CC1=Cc2c(NC1=O)cccc2 |
| InChI: | InChI=1/C24H26N2O5/c1-29-21-10-9-17(13-22(21)30-2)24(28)26(15-19-7-5-11-31-19)14-18-12-16-6-3-4-8-20(16)25-23(18)27/h3-4,6,8-10,12-13,19H,5,7,11,14-15H2,1-2H3,(H,25,27)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=141.968 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.481 g/mol | logS: -4.85504 | SlogP: 3.3607 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129496 | Sterimol/B1: 2.67327 | Sterimol/B2: 5.98406 | Sterimol/B3: 6.21602 | |||
| Sterimol/B4: 8.36544 | Sterimol/L: 17.1 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.19 | Positive charged surface: 510.658 | Negative charged surface: 186.532 | Volume: 399.875 | |||
| Hydrophobic surface: 595.251 | Hydrophilic surface: 101.939 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.