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| SMILES: | [PH](OC12CC3CC(C1)CC(C2)C3)(OCC1OC(N2C=C(C)C(=O)NC2=O)C=C1)= O |
| InChI: | InChI=1/C20H27N2O6P/c1-12-10-22(19(24)21-18(12)23)17-3-2-16(27-17)11-26-29(25)28-20-7-13-4-14(8-20)6-15(5-13)9-20/h2-3,10,13-17,29H,4-9,11H2,1H3,(H,21,23,24)/t13-,14+,15-,16-,17+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=49.8399 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.418 g/mol | logS: -4.46069 | SlogP: 2.0446 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0773478 | Sterimol/B1: 2.60489 | Sterimol/B2: 3.1116 | Sterimol/B3: 4.66756 | |||
| Sterimol/B4: 8.02304 | Sterimol/L: 16.2217 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.234 | Positive charged surface: 427.162 | Negative charged surface: 206.072 | Volume: 372.75 | |||
| Hydrophobic surface: 475.764 | Hydrophilic surface: 157.47 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.