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| SMILES: | O=C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)COCC(=O)[O-] |
| InChI: | InChI=1/C21H28O5/c1-20-8-7-17-15(16(20)4-5-18(20)23)3-2-13-10-14(22)6-9-21(13,17)12-26-11-19(24)25/h10,15-17H,2-9,11-12H2,1H3,(H,24,25)/p-1/t15-,16-,17+,20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=107.753 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 359.442 g/mol | logS: -3.48963 | SlogP: 1.834 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.242154 | Sterimol/B1: 2.39697 | Sterimol/B2: 3.6917 | Sterimol/B3: 6.3812 | |||
| Sterimol/B4: 6.62176 | Sterimol/L: 15.1961 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.163 | Positive charged surface: 363.067 | Negative charged surface: 213.096 | Volume: 346 | |||
| Hydrophobic surface: 380.687 | Hydrophilic surface: 195.476 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | 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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