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| SMILES: | O=C(NC(C)C1C2CC(C1)CC2)C1C2CC(CC2)C1C(=O)[O-] |
| InChI: | InChI=1/C18H27NO3/c1-9(14-7-10-2-3-11(14)6-10)19-17(20)15-12-4-5-13(8-12)16(15)18(21)22/h9-16H,2-8H2,1H3,(H,19,20)(H,21,22)/p-1/t9-,10-,11+,12-,13+,14-,15+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=44.3469 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 304.41 g/mol | logS: -4.44312 | SlogP: 1.3395 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119426 | Sterimol/B1: 2.07816 | Sterimol/B2: 4.20958 | Sterimol/B3: 4.38528 | |||
| Sterimol/B4: 7.03332 | Sterimol/L: 14.4282 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 527.725 | Positive charged surface: 374.868 | Negative charged surface: 152.857 | Volume: 303.125 | |||
| Hydrophobic surface: 429.516 | Hydrophilic surface: 98.209 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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