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| SMILES: | Clc1cc(C(N2CCCCC2C(O)=O)c2c3c(ccc2)cccc3)c(OCC)cc1 |
| InChI: | InChI=1/C25H26ClNO3/c1-2-30-23-14-13-18(26)16-21(23)24(27-15-6-5-12-22(27)25(28)29)20-11-7-9-17-8-3-4-10-19(17)20/h3-4,7-11,13-14,16,22,24H,2,5-6,12,15H2,1H3,(H,28,29)/t22-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=138.555 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.94 g/mol | logS: -6.76398 | SlogP: 6.0159 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.356515 | Sterimol/B1: 2.40567 | Sterimol/B2: 3.86965 | Sterimol/B3: 7.84937 | |||
| Sterimol/B4: 8.09793 | Sterimol/L: 13.6756 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.293 | Positive charged surface: 362.895 | Negative charged surface: 266.015 | Volume: 401.875 | |||
| Hydrophobic surface: 559.742 | Hydrophilic surface: 75.551 | |||||
| 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.