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| SMILES: | O=C1N(CC2CCC(CC2)C(=O)N2CCCC2C(O)=O)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C21H25N3O5/c25-18(23-11-3-6-17(23)20(27)28)14-9-7-13(8-10-14)12-24-19(26)15-4-1-2-5-16(15)22-21(24)29/h1-2,4-5,13-14,17H,3,6-12H2,(H,22,29)(H,27,28)/t13-,14-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=57.1698 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.447 g/mol | logS: -3.23544 | SlogP: 2.5563 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112326 | Sterimol/B1: 3.26317 | Sterimol/B2: 3.27109 | Sterimol/B3: 5.90649 | |||
| Sterimol/B4: 6.59512 | Sterimol/L: 17.2553 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.85 | Positive charged surface: 424.299 | Negative charged surface: 207.55 | Volume: 367.25 | |||
| Hydrophobic surface: 448.346 | Hydrophilic surface: 183.504 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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