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| SMILES: | O1C2C(CCCC2)c2c(cc(OC)c(OC)c2)C1c1c2c(ccc1)cccc2 |
| InChI: | InChI=1/C25H26O3/c1-26-23-14-20-18-11-5-6-13-22(18)28-25(21(20)15-24(23)27-2)19-12-7-9-16-8-3-4-10-17(16)19/h3-4,7-10,12,14-15,18,22,25H,5-6,11,13H2,1-2H3/t18-,22-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=128.456 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.48 g/mol | logS: -6.57542 | SlogP: 6.0983 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.184061 | Sterimol/B1: 4.07138 | Sterimol/B2: 4.84234 | Sterimol/B3: 5.25298 | |||
| Sterimol/B4: 8.62585 | Sterimol/L: 15.895 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.477 | Positive charged surface: 455.433 | Negative charged surface: 162.388 | Volume: 373.625 | |||
| Hydrophobic surface: 605.678 | Hydrophilic surface: 20.799 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.