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| SMILES: | O=C1CC(C2C(=C1)C1C3(CC(C(C3)CC1)=C)C2C(=O)[O-])(C(=O)[O-])C |
| InChI: | InChI=1/C19H22O5/c1-9-6-19-7-10(9)3-4-13(19)12-5-11(20)8-18(2,17(23)24)14(12)15(19)16(21)22/h5,10,13-15H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/p-2/t10-,13+,14-,15-,18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=83.4604 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.364 g/mol | logS: -3.54942 | SlogP: 0.0003 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.211072 | Sterimol/B1: 3.89932 | Sterimol/B2: 3.96773 | Sterimol/B3: 4.61898 | |||
| Sterimol/B4: 6.49571 | Sterimol/L: 12.6199 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 488.328 | Positive charged surface: 276.984 | Negative charged surface: 211.343 | Volume: 301.125 | |||
| Hydrophobic surface: 282.319 | Hydrophilic surface: 206.009 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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