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| SMILES: | OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)[O-] |
| InChI: | InChI=1/C20H28O4/c1-18-8-5-13(21)11-12(18)3-4-14-15(18)6-9-19(2)16(14)7-10-20(19,24)17(22)23/h11,14-16,24H,3-10H2,1-2H3,(H,22,23)/p-1/t14-,15+,16+,18+,19+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=94.3227 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 331.432 g/mol | logS: -4.72036 | SlogP: 1.9993 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.154788 | Sterimol/B1: 2.08457 | Sterimol/B2: 3.58459 | Sterimol/B3: 5.2651 | |||
| Sterimol/B4: 6.24265 | Sterimol/L: 14.6602 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 517.126 | Positive charged surface: 332.945 | Negative charged surface: 184.181 | Volume: 325.5 | |||
| Hydrophobic surface: 352.215 | Hydrophilic surface: 164.911 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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