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| SMILES: | O1CC(N(C(=O)c2cc(OC)ccc2)C12CCC(CC2)C)C(=O)NC1CC1 |
| InChI: | InChI=1/C21H28N2O4/c1-14-8-10-21(11-9-14)23(18(13-27-21)19(24)22-16-6-7-16)20(25)15-4-3-5-17(12-15)26-2/h3-5,12,14,16,18H,6-11,13H2,1-2H3,(H,22,24)/t14-,18-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=380.02 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.465 g/mol | logS: -4.53415 | SlogP: 2.7212 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.073595 | Sterimol/B1: 2.3485 | Sterimol/B2: 3.24655 | Sterimol/B3: 4.42677 | |||
| Sterimol/B4: 10.9544 | Sterimol/L: 15.5304 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.802 | Positive charged surface: 449.417 | Negative charged surface: 171.385 | Volume: 358.375 | |||
| Hydrophobic surface: 490.709 | Hydrophilic surface: 130.093 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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: no related molecules available.