Type: Ionized
Formula: C14H20NO3-
| SMILES: |
O=C(NCCCCC)C1C2CC(C=C2)C1C(=O)[O-] |
| InChI: |
InChI=1/C14H21NO3/c1-2-3-4-7-15-13(16)11-9-5-6-10(8-9)12(11)14(17)18/h5-6,9-12H,2-4,7-8H2,1H3,(H,15,16)(H,17,18)/p-1/t9-,10+,11+,12+/m1/s1 |
MOE's Descriptors
| Physical Properties | | | |
| Molecular Weight: 250.318 g/mol | logS: -1.92346 | SlogP: 0.481 | Reactive groups: 0 |
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| Topological Properties | | | |
| Globularity: 0.052543 | Sterimol/B1: 3.11933 | Sterimol/B2: 3.73245 | Sterimol/B3: 4.18534 |
| Sterimol/B4: 4.87032 | Sterimol/L: 15.5642 | | | |
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| Surface and Volume Properties | | | |
| Accessible surface: 497.974 | Positive charged surface: 351.536 | Negative charged surface: 146.438 | Volume: 251.625 |
| Hydrophobic surface: 350.895 | Hydrophilic surface: 147.079 | | |
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| Pharmacophoric Properties | | | |
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 |
| Chiral centers: 4 | | | |
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| 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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