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| SMILES: | OC1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)COC(=O)CCC(=O)[O-] |
| InChI: | InChI=1/C23H32O6/c1-22-10-9-18-16(17(22)4-5-19(22)25)3-2-14-12-15(24)8-11-23(14,18)13-29-21(28)7-6-20(26)27/h12,16-19,25H,2-11,13H2,1H3,(H,26,27)/p-1/t16-,17-,18-,19-,22-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=76.5004 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.495 g/mol | logS: -3.62481 | SlogP: 1.9326 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.193234 | Sterimol/B1: 2.48668 | Sterimol/B2: 2.77499 | Sterimol/B3: 5.90021 | |||
| Sterimol/B4: 8.36558 | Sterimol/L: 17.0071 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 636.225 | Positive charged surface: 407.001 | Negative charged surface: 229.225 | Volume: 390.375 | |||
| Hydrophobic surface: 401.745 | Hydrophilic surface: 234.48 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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