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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)CCCC)C(=O)N |
| InChI: | InChI=1/C23H29N3O5/c1-2-3-9-19(26-23(30)31-15-17-7-5-4-6-8-17)22(29)25-20(21(24)28)14-16-10-12-18(27)13-11-16/h4-8,10-13,19-20,27H,2-3,9,14-15H2,1H3,(H2,24,28)(H,25,29)(H,26,30)/t19-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=75.4719 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.501 g/mol | logS: -5.0858 | SlogP: 2.65637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.157108 | Sterimol/B1: 2.57328 | Sterimol/B2: 3.24253 | Sterimol/B3: 7.70195 | |||
| Sterimol/B4: 10.4384 | Sterimol/L: 17.576 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 755.753 | Positive charged surface: 484.869 | Negative charged surface: 270.884 | Volume: 415.25 | |||
| Hydrophobic surface: 512.092 | Hydrophilic surface: 243.661 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.