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| SMILES: | O(CC)c1c2NC(C3C(C=CC3)c2ccc1)C(=O)[O-] |
| InChI: | InChI=1/C15H17NO3/c1-2-19-12-8-4-7-10-9-5-3-6-11(9)14(15(17)18)16-13(10)12/h3-5,7-9,11,14,16H,2,6H2,1H3,(H,17,18)/p-1/t9-,11-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=80.6082 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 258.297 g/mol | logS: -2.48656 | SlogP: 1.289 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100033 | Sterimol/B1: 3.35798 | Sterimol/B2: 3.88403 | Sterimol/B3: 4.18735 | |||
| Sterimol/B4: 6.82258 | Sterimol/L: 12.7106 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 471.486 | Positive charged surface: 302.668 | Negative charged surface: 168.818 | Volume: 248.625 | |||
| Hydrophobic surface: 333.22 | Hydrophilic surface: 138.266 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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