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| SMILES: | OC1CC2CCC3=C4C(CCC3C2(CC1)C)(C)C(CC4=O)C(CCC(=O)[O-])C |
| InChI: | InChI=1/C24H36O4/c1-14(4-7-21(27)28)19-13-20(26)22-17-6-5-15-12-16(25)8-10-23(15,2)18(17)9-11-24(19,22)3/h14-16,18-19,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,18+,19-,23+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.7208 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.54 g/mol | logS: -5.83768 | SlogP: 3.4156 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0936308 | Sterimol/B1: 2.21139 | Sterimol/B2: 3.79191 | Sterimol/B3: 4.3743 | |||
| Sterimol/B4: 7.02574 | Sterimol/L: 18.9369 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.204 | Positive charged surface: 409.208 | Negative charged surface: 201.996 | Volume: 395.625 | |||
| Hydrophobic surface: 401.313 | Hydrophilic surface: 209.891 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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