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| SMILES: | O1C23C(C(CC=C2)(C)C1=O)C(C12CC(=C)C(O)(C1)CCC23)C(=O)[O-] |
| InChI: | InChI=1/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,6,11-13,23H,1,4-5,7-9H2,2H3,(H,20,21)/p-1/t11-,12+,13+,16+,17+,18+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=87.753 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.372 g/mol | logS: -1.99573 | SlogP: 0.7216 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.173565 | Sterimol/B1: 3.75016 | Sterimol/B2: 3.82298 | Sterimol/B3: 4.49547 | |||
| Sterimol/B4: 6.26195 | Sterimol/L: 12.8559 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 485.753 | Positive charged surface: 283.385 | Negative charged surface: 202.369 | Volume: 301.75 | |||
| Hydrophobic surface: 270.582 | Hydrophilic surface: 215.171 | |||||
| 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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