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| SMILES: | O=C(NC1CC(CC(C1)C)(C)C)C1C2CC(CC2)C1C(=O)[O-] |
| InChI: | InChI=1/C18H29NO3/c1-10-6-13(9-18(2,3)8-10)19-16(20)14-11-4-5-12(7-11)15(14)17(21)22/h10-15H,4-9H2,1-3H3,(H,19,20)(H,21,22)/p-1/t10-,11-,12+,13-,14-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=59.2448 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 306.426 g/mol | logS: -4.54516 | SlogP: 1.7296 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.160178 | Sterimol/B1: 2.04521 | Sterimol/B2: 3.85497 | Sterimol/B3: 4.18056 | |||
| Sterimol/B4: 7.44335 | Sterimol/L: 13.7802 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 532.917 | Positive charged surface: 371.897 | Negative charged surface: 161.02 | Volume: 314.75 | |||
| Hydrophobic surface: 392.515 | Hydrophilic surface: 140.402 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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