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| SMILES: | OC(=O)C1C2CC(CC2)C1C(=O)NC(C)c1cc(C)c(cc1)C |
| InChI: | InChI=1/C19H25NO3/c1-10-4-5-13(8-11(10)2)12(3)20-18(21)16-14-6-7-15(9-14)17(16)19(22)23/h4-5,8,12,14-17H,6-7,9H2,1-3H3,(H,20,21)(H,22,23)/t12-,14-,15+,16-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=111.897 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.413 g/mol | logS: -4.31086 | SlogP: 3.32304 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105312 | Sterimol/B1: 3.06353 | Sterimol/B2: 3.15771 | Sterimol/B3: 5.30722 | |||
| Sterimol/B4: 5.582 | Sterimol/L: 15.4309 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 563.276 | Positive charged surface: 378.456 | Negative charged surface: 184.821 | Volume: 312.5 | |||
| Hydrophobic surface: 463.85 | Hydrophilic surface: 99.426 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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
