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| SMILES: | OC1CC2(C(C3C1C1C(=CC(=O)CC1)CC3)CCC2C(=O)CO)CO |
| InChI: | InChI=1/C20H28O5/c21-9-18(25)16-6-5-15-14-3-1-11-7-12(23)2-4-13(11)19(14)17(24)8-20(15,16)10-22/h7,13-17,19,21-22,24H,1-6,8-10H2/t13-,14-,15-,16+,17-,19+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=130.017 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.439 g/mol | logS: -2.16227 | SlogP: 1.249 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.102316 | Sterimol/B1: 2.42735 | Sterimol/B2: 3.52852 | Sterimol/B3: 3.74798 | |||
| Sterimol/B4: 6.69343 | Sterimol/L: 15.6534 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 534.944 | Positive charged surface: 393.848 | Negative charged surface: 141.096 | Volume: 328.5 | |||
| Hydrophobic surface: 365.996 | Hydrophilic surface: 168.948 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.