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| SMILES: | OC1/C(/CC2C3C(CCC12C)c1c(cc(O)cc1)CC3)=C\C(=O)[O-] |
| InChI: | InChI=1/C20H24O4/c1-20-7-6-15-14-5-3-13(21)8-11(14)2-4-16(15)17(20)9-12(19(20)24)10-18(22)23/h3,5,8,10,15-17,19,21,24H,2,4,6-7,9H2,1H3,(H,22,23)/p-1/b12-10+/t15-,16+,17+,19+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=71.1723 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.4 g/mol | logS: -4.46847 | SlogP: 1.89537 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0925426 | Sterimol/B1: 2.06235 | Sterimol/B2: 3.84385 | Sterimol/B3: 5.03572 | |||
| Sterimol/B4: 5.47438 | Sterimol/L: 16.9039 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 532.332 | Positive charged surface: 333.684 | Negative charged surface: 198.648 | Volume: 316.125 | |||
| Hydrophobic surface: 337.615 | Hydrophilic surface: 194.717 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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