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| SMILES: | O(Cc1ccccc1)c1ccccc1C(N1CC(CCC1)C(O)=O)c1ccccc1C |
| InChI: | InChI=1/C27H29NO3/c1-20-10-5-6-14-23(20)26(28-17-9-13-22(18-28)27(29)30)24-15-7-8-16-25(24)31-19-21-11-3-2-4-12-21/h2-8,10-12,14-16,22,26H,9,13,17-19H2,1H3,(H,29,30)/t22-,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=154.857 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.533 g/mol | logS: -5.62113 | SlogP: 5.82192 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.396961 | Sterimol/B1: 2.37762 | Sterimol/B2: 5.26454 | Sterimol/B3: 8.81866 | |||
| Sterimol/B4: 9.58043 | Sterimol/L: 14.3919 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.605 | Positive charged surface: 426.484 | Negative charged surface: 264.121 | Volume: 417.375 | |||
| Hydrophobic surface: 601.235 | Hydrophilic surface: 89.37 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.