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| SMILES: | OC1CC2=CCC3C4C\C(=C\C(=O)[O-])\C(=O)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C21H28O4/c1-20-7-5-14(22)11-13(20)3-4-15-16(20)6-8-21(2)17(15)9-12(19(21)25)10-18(23)24/h3,10,14-17,22H,4-9,11H2,1-2H3,(H,23,24)/p-1/b12-10+/t14-,15+,16-,17+,20+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=88.4775 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.443 g/mol | logS: -4.08085 | SlogP: 2.1654 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.142825 | Sterimol/B1: 2.85606 | Sterimol/B2: 3.07903 | Sterimol/B3: 4.56762 | |||
| Sterimol/B4: 6.83853 | Sterimol/L: 15.9339 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 549.983 | Positive charged surface: 351.089 | Negative charged surface: 198.894 | Volume: 337.125 | |||
| Hydrophobic surface: 326.451 | Hydrophilic surface: 223.532 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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