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| SMILES: | Oc1c2c(ccc1C(C)C)C1(C(CC2)C(C)=C(CC1)C(=O)[O-])C |
| InChI: | InChI=1/C20H26O3/c1-11(2)13-5-8-17-15(18(13)21)6-7-16-12(3)14(19(22)23)9-10-20(16,17)4/h5,8,11,16,21H,6-7,9-10H2,1-4H3,(H,22,23)/p-1/t16-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=62.5586 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.417 g/mol | logS: -5.3692 | SlogP: 3.19587 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0864395 | Sterimol/B1: 2.50317 | Sterimol/B2: 3.41963 | Sterimol/B3: 4.03827 | |||
| Sterimol/B4: 5.77843 | Sterimol/L: 15.781 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 548.03 | Positive charged surface: 355.916 | Negative charged surface: 192.114 | Volume: 320.625 | |||
| Hydrophobic surface: 389.789 | Hydrophilic surface: 158.241 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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