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| SMILES: | O=C(NC(C(C)(C)C)C(=O)[O-])CC12CC3CC(C1)CC(C2)C3 |
| InChI: | InChI=1/C18H29NO3/c1-17(2,3)15(16(21)22)19-14(20)10-18-7-11-4-12(8-18)6-13(5-11)9-18/h11-13,15H,4-10H2,1-3H3,(H,19,20)(H,21,22)/p-1/t11-,12+,13-,15-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.9031 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 306.426 g/mol | logS: -5.49191 | SlogP: 1.8737 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1144 | Sterimol/B1: 2.44618 | Sterimol/B2: 3.81775 | Sterimol/B3: 3.88154 | |||
| Sterimol/B4: 6.36527 | Sterimol/L: 14.7436 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 529.942 | Positive charged surface: 384.027 | Negative charged surface: 145.915 | Volume: 312.5 | |||
| Hydrophobic surface: 395.934 | Hydrophilic surface: 134.008 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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
