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| SMILES: | OC(=O)C1CCCCC1C(=O)NC(CCC)C12CC3CC(C1)CC(C2)C3 |
| InChI: | InChI=1/C22H35NO3/c1-2-5-19(22-11-14-8-15(12-22)10-16(9-14)13-22)23-20(24)17-6-3-4-7-18(17)21(25)26/h14-19H,2-13H2,1H3,(H,23,24)(H,25,26)/t14-,15+,16-,17-,18+,19-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=71.1206 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.526 g/mol | logS: -5.61665 | SlogP: 4.3787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.167233 | Sterimol/B1: 2.05633 | Sterimol/B2: 3.70236 | Sterimol/B3: 4.77679 | |||
| Sterimol/B4: 8.15055 | Sterimol/L: 14.1107 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.318 | Positive charged surface: 453.674 | Negative charged surface: 132.643 | Volume: 364.875 | |||
| Hydrophobic surface: 477.941 | Hydrophilic surface: 108.377 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
