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| SMILES: | O(Cc1ccccc1)c1cc(ccc1)C(N1CCCCC1C(O)=O)c1ccc(cc1)C |
| InChI: | InChI=1/C27H29NO3/c1-20-13-15-22(16-14-20)26(28-17-6-5-12-25(28)27(29)30)23-10-7-11-24(18-23)31-19-21-8-3-2-4-9-21/h2-4,7-11,13-16,18,25-26H,5-6,12,17,19H2,1H3,(H,29,30)/t25-,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=136.153 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.533 g/mol | logS: -6.06642 | SlogP: 5.96442 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0975437 | Sterimol/B1: 2.41196 | Sterimol/B2: 4.15249 | Sterimol/B3: 4.72507 | |||
| Sterimol/B4: 10.012 | Sterimol/L: 18.8679 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.262 | Positive charged surface: 458.837 | Negative charged surface: 249.426 | Volume: 419.75 | |||
| Hydrophobic surface: 638.573 | Hydrophilic surface: 69.689 | |||||
| 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.