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| SMILES: | O1C2C34C5(CC(C(OCC)=O)C2(OC)C=C5)C([NH+](CC3)C)Cc2c4c1c(OC)c c2 |
| InChI: | InChI=1/C24H29NO5/c1-5-29-20(26)15-13-22-8-9-24(15,28-4)21-23(22)10-11-25(2)17(22)12-14-6-7-16(27-3)19(30-21)18(14)23/h6-9,15,17,21H,5,10-13H2,1-4H3/p+1/t15-,17-,21-,22-,23+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=141.729 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.506 g/mol | logS: -3.09742 | SlogP: 1.06147 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.144306 | Sterimol/B1: 4.11953 | Sterimol/B2: 4.29549 | Sterimol/B3: 6.75245 | |||
| Sterimol/B4: 7.01463 | Sterimol/L: 15.5409 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.103 | Positive charged surface: 522.541 | Negative charged surface: 112.562 | Volume: 397.875 | |||
| Hydrophobic surface: 524.812 | Hydrophilic surface: 110.291 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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