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| SMILES: | O1C(=O)C(=CC1C)CC(O)CCCCC1OC(CC1)C(O)CCC(O)C(O)CCCCCC |
| InChI: | InChI=1/C26H46O7/c1-3-4-5-6-11-22(28)23(29)13-14-24(30)25-15-12-21(33-25)10-8-7-9-20(27)17-19-16-18(2)32-26(19)31/h16,18,20-25,27-30H,3-15,17H2,1-2H3/t18-,20-,21-,22+,23-,24-,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=61.5874 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 470.647 g/mol | logS: -4.55743 | SlogP: 3.5504 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0215241 | Sterimol/B1: 2.42145 | Sterimol/B2: 3.21228 | Sterimol/B3: 3.7331 | |||
| Sterimol/B4: 12.0363 | Sterimol/L: 25.7053 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 898.761 | Positive charged surface: 688.593 | Negative charged surface: 210.168 | Volume: 488.875 | |||
| Hydrophobic surface: 651.206 | Hydrophilic surface: 247.555 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.