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| SMILES: | O=C(N1CCCCC1)C1C(C(C(=O)[O-])C1c1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C23H25NO3/c25-22(24-14-8-3-9-15-24)20-18(16-10-4-1-5-11-16)21(23(26)27)19(20)17-12-6-2-7-13-17/h1-2,4-7,10-13,18-21H,3,8-9,14-15H2,(H,26,27)/p-1/t18-,19-,20-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=46.8063 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.449 g/mol | logS: -3.73722 | SlogP: 2.5624 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.167437 | Sterimol/B1: 2.16049 | Sterimol/B2: 3.94096 | Sterimol/B3: 4.1468 | |||
| Sterimol/B4: 8.10158 | Sterimol/L: 14.8374 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 605.039 | Positive charged surface: 348.843 | Negative charged surface: 232.362 | Volume: 367 | |||
| Hydrophobic surface: 508.464 | Hydrophilic surface: 96.575 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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