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| SMILES: | O1CCN(CC1)C(=O)c1c2NC(C3C(C=CC3)c2ccc1)C(=O)[O-] |
| InChI: | InChI=1/C18H20N2O4/c21-17(20-7-9-24-10-8-20)14-6-2-4-12-11-3-1-5-13(11)16(18(22)23)19-15(12)14/h1-4,6,11,13,16,19H,5,7-10H2,(H,22,23)/p-1/t11-,13-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=109.113 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.36 g/mol | logS: -2.44059 | SlogP: 0.3627 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141128 | Sterimol/B1: 2.55823 | Sterimol/B2: 3.42831 | Sterimol/B3: 5.06527 | |||
| Sterimol/B4: 8.58574 | Sterimol/L: 14.0452 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 540.475 | Positive charged surface: 363.039 | Negative charged surface: 177.435 | Volume: 305.625 | |||
| Hydrophobic surface: 386.128 | Hydrophilic surface: 154.347 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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