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| SMILES: | OC12C(CC(=O)C(=C1)C(C)C)C1(C(CC2)C(CCC1)(C(=O)[O-])C)C |
| InChI: | InChI=1/C20H30O4/c1-12(2)13-11-20(24)9-6-15-18(3,16(20)10-14(13)21)7-5-8-19(15,4)17(22)23/h11-12,15-16,24H,5-10H2,1-4H3,(H,22,23)/p-1/t15-,16-,18-,19+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=76.694 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.448 g/mol | logS: -4.1955 | SlogP: 2.2453 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.138926 | Sterimol/B1: 3.0616 | Sterimol/B2: 4.18767 | Sterimol/B3: 4.53311 | |||
| Sterimol/B4: 4.78449 | Sterimol/L: 14.9124 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.421 | Positive charged surface: 364.591 | Negative charged surface: 174.83 | Volume: 336.625 | |||
| Hydrophobic surface: 356.071 | Hydrophilic surface: 183.35 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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