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| SMILES: | OC(=O)C1C2CC(CC2)C1C(=O)NC(C)C1C2CC(C1)CC2 |
| 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)/t9-,10-,11+,12-,13+,14-,15+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=69.7592 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 305.418 g/mol | logS: -4.18267 | SlogP: 2.6742 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.126933 | Sterimol/B1: 2.14016 | Sterimol/B2: 2.59977 | Sterimol/B3: 5.50248 | |||
| Sterimol/B4: 6.51285 | Sterimol/L: 14.8918 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.648 | Positive charged surface: 383.573 | Negative charged surface: 156.075 | Volume: 308.625 | |||
| Hydrophobic surface: 420.588 | Hydrophilic surface: 119.06 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules
