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| SMILES: | O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(CCC(O)CC1(O)CC3)C(=O)[O-] |
| InChI: | InChI=1/C23H32O7/c1-20-6-3-16-17(23(20,29)9-5-15(20)13-10-18(25)30-12-13)4-7-21(28)11-14(24)2-8-22(16,21)19(26)27/h10,14-17,24,28-29H,2-9,11-12H2,1H3,(H,26,27)/p-1/t14-,15+,16+,17-,20-,21+,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=95.6741 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.494 g/mol | logS: -2.85465 | SlogP: 0.4492 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.135352 | Sterimol/B1: 1.969 | Sterimol/B2: 4.61097 | Sterimol/B3: 4.644 | |||
| Sterimol/B4: 6.6765 | Sterimol/L: 16.7795 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.972 | Positive charged surface: 390.81 | Negative charged surface: 199.162 | Volume: 387.625 | |||
| Hydrophobic surface: 339.896 | Hydrophilic surface: 250.076 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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