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| SMILES: | OC(CC(O)C(O)C(=O)[O-])C1=CC(CC1C(CC)C)C(CC)C |
| InChI: | InChI=1/C18H32O5/c1-5-10(3)12-7-13(11(4)6-2)14(8-12)15(19)9-16(20)17(21)18(22)23/h8,10-13,15-17,19-21H,5-7,9H2,1-4H3,(H,22,23)/p-1/t10-,11-,12+,13+,15+,16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.0494 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.441 g/mol | logS: -4.8195 | SlogP: 0.8638 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.161813 | Sterimol/B1: 3.26652 | Sterimol/B2: 4.88803 | Sterimol/B3: 5.60068 | |||
| Sterimol/B4: 7.78702 | Sterimol/L: 15.1782 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 596.12 | Positive charged surface: 402.472 | Negative charged surface: 193.647 | Volume: 337.875 | |||
| Hydrophobic surface: 345.47 | Hydrophilic surface: 250.65 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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