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| SMILES: | S(OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)CC)(=O)(=O)[O-] |
| InChI: | InChI=1/C21H34O5S/c1-4-21(26-27(23,24)25)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h5,15-18,22H,4,6-13H2,1-3H3,(H,23,24,25)/p-1/t15-,16-,17+,18-,19-,20-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=103.052 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.556 g/mol | logS: -4.69488 | SlogP: 3.9357 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.164458 | Sterimol/B1: 2.29411 | Sterimol/B2: 4.18198 | Sterimol/B3: 4.56127 | |||
| Sterimol/B4: 6.43781 | Sterimol/L: 15.6534 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 572.099 | Positive charged surface: 367.88 | Negative charged surface: 204.219 | Volume: 375.75 | |||
| Hydrophobic surface: 386.666 | Hydrophilic surface: 185.433 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 3 | 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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