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| SMILES: | O=C(Nc1ccc(cc1)C(=O)[O-])C1CCC(CC1)C(C)(C)C |
| InChI: | InChI=1/C18H25NO3/c1-18(2,3)14-8-4-12(5-9-14)16(20)19-15-10-6-13(7-11-15)17(21)22/h6-7,10-12,14H,4-5,8-9H2,1-3H3,(H,19,20)(H,21,22)/p-1/t12-,14- |
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Potential Energy Epot(MMFF94)=54.467 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 302.394 g/mol | logS: -5.73222 | SlogP: 2.8411 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0456806 | Sterimol/B1: 2.75141 | Sterimol/B2: 3.61514 | Sterimol/B3: 3.68295 | |||
| Sterimol/B4: 4.70147 | Sterimol/L: 18.3312 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 563.36 | Positive charged surface: 346.858 | Negative charged surface: 216.502 | Volume: 310.875 | |||
| Hydrophobic surface: 393.371 | Hydrophilic surface: 169.989 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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