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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)CCC)C(=O)N |
| InChI: | InChI=1/C22H27N3O5/c1-2-6-18(25-22(29)30-14-16-7-4-3-5-8-16)21(28)24-19(20(23)27)13-15-9-11-17(26)12-10-15/h3-5,7-12,18-19,26H,2,6,13-14H2,1H3,(H2,23,27)(H,24,28)(H,25,29)/t18-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=75.7534 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.474 g/mol | logS: -4.57058 | SlogP: 2.26627 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137014 | Sterimol/B1: 2.10553 | Sterimol/B2: 2.38601 | Sterimol/B3: 7.44852 | |||
| Sterimol/B4: 10.1279 | Sterimol/L: 17.6176 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.414 | Positive charged surface: 460.169 | Negative charged surface: 271.245 | Volume: 398.625 | |||
| Hydrophobic surface: 488.642 | Hydrophilic surface: 242.772 | |||||
| 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.