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| SMILES: | P(OC1CC2C(\C=C\CCCC(OC(=O)\C=C\C2O)C)C1)(=O)([O-])[O-] |
| InChI: | InChI=1/C16H25O7P/c1-11-5-3-2-4-6-12-9-13(23-24(19,20)21)10-14(12)15(17)7-8-16(18)22-11/h4,6-8,11-15,17H,2-3,5,9-10H2,1H3,(H2,19,20,21)/p-2/b6-4+,8-7+/t11-,12-,13+,14+,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=32.2685 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.327 g/mol | logS: -1.99604 | SlogP: -0.2548 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125941 | Sterimol/B1: 2.85336 | Sterimol/B2: 4.88984 | Sterimol/B3: 5.23786 | |||
| Sterimol/B4: 6.05684 | Sterimol/L: 14.5179 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 542.354 | Positive charged surface: 302.203 | Negative charged surface: 240.151 | Volume: 318.375 | |||
| Hydrophobic surface: 317.732 | Hydrophilic surface: 224.622 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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