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| SMILES: | P(=O)([O-])(C(P(O)(O)=O)(CC)CC)CC\C=C(\CCC=C(C)C)/C |
| InChI: | InChI=1/C16H32O5P2/c1-6-16(7-2,23(19,20)21)22(17,18)13-9-12-15(5)11-8-10-14(3)4/h10,12H,6-9,11,13H2,1-5H3,(H,17,18)(H2,19,20,21)/p-1/b15-12+ |
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Potential Energy Epot(MMFF94)=-35.0093 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.367 g/mol | logS: -2.73382 | SlogP: 2.2612 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108467 | Sterimol/B1: 2.30093 | Sterimol/B2: 4.92784 | Sterimol/B3: 4.9516 | |||
| Sterimol/B4: 6.62222 | Sterimol/L: 17.4978 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 643.754 | Positive charged surface: 413.29 | Negative charged surface: 230.463 | Volume: 360.125 | |||
| Hydrophobic surface: 443.417 | Hydrophilic surface: 200.337 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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