Type: Ionized
Formula: C13H18NO3-
| SMILES: |
O=C(NCCCC)C1C2CC(C=C2)C1C(=O)[O-] |
| InChI: |
InChI=1/C13H19NO3/c1-2-3-6-14-12(15)10-8-4-5-9(7-8)11(10)13(16)17/h4-5,8-11H,2-3,6-7H2,1H3,(H,14,15)(H,16,17)/p-1/t8-,9+,10-,11+/m1/s1 |
MOE's Descriptors
| Physical Properties | | | |
| Molecular Weight: 236.291 g/mol | logS: -1.40824 | SlogP: 0.0909 | Reactive groups: 0 |
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| Topological Properties | | | |
| Globularity: 0.0802059 | Sterimol/B1: 3.20573 | Sterimol/B2: 4.09216 | Sterimol/B3: 4.20672 |
| Sterimol/B4: 4.52129 | Sterimol/L: 14.5985 | | | |
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| Surface and Volume Properties | | | |
| Accessible surface: 457.984 | Positive charged surface: 322.439 | Negative charged surface: 135.545 | Volume: 233.25 |
| Hydrophobic surface: 318.492 | Hydrophilic surface: 139.492 | | |
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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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