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| SMILES: | OC1CC2C(C\C(\C2)=C/COCCCC(=O)[O-])C1C#CC(O)C(CC#CCC)C |
| InChI: | InChI=1/C24H34O5/c1-3-4-5-7-17(2)22(25)10-9-20-21-15-18(14-19(21)16-23(20)26)11-13-29-12-6-8-24(27)28/h11,17,19-23,25-26H,3,6-8,12-16H2,1-2H3,(H,27,28)/p-1/b18-11+/t17-,19-,20+,21-,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=45.634 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.523 g/mol | logS: -3.96079 | SlogP: 1.67042 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0493778 | Sterimol/B1: 2.57722 | Sterimol/B2: 2.97597 | Sterimol/B3: 4.64976 | |||
| Sterimol/B4: 12.5078 | Sterimol/L: 20.0831 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 790.373 | Positive charged surface: 547.44 | Negative charged surface: 242.933 | Volume: 420.25 | |||
| Hydrophobic surface: 490.95 | Hydrophilic surface: 299.423 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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