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| SMILES: | O1C2C(CC(CC2)c2ccccc2)C(OC(=O)C)C(NC(=O)c2ccccc2)C1OC |
| InChI: | InChI=1/C25H29NO5/c1-16(27)30-23-20-15-19(17-9-5-3-6-10-17)13-14-21(20)31-25(29-2)22(23)26-24(28)18-11-7-4-8-12-18/h3-12,19-23,25H,13-15H2,1-2H3,(H,26,28)/t19-,20-,21+,22-,23-,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=139.645 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.509 g/mol | logS: -5.10925 | SlogP: 3.6719 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.42992 | Sterimol/B1: 2.38193 | Sterimol/B2: 2.56432 | Sterimol/B3: 8.51238 | |||
| Sterimol/B4: 9.50011 | Sterimol/L: 13.1384 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 638.595 | Positive charged surface: 431.939 | Negative charged surface: 206.656 | Volume: 408.5 | |||
| Hydrophobic surface: 583.448 | Hydrophilic surface: 55.147 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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.