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| SMILES: | OC(=O)c1ccccc1C(=O)NC1CCCCC1C |
| InChI: | InChI=1/C15H19NO3/c1-10-6-2-5-9-13(10)16-14(17)11-7-3-4-8-12(11)15(18)19/h3-4,7-8,10,13H,2,5-6,9H2,1H3,(H,16,17)(H,18,19)/t10-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=48.4882 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 261.321 g/mol | logS: -3.17332 | SlogP: 2.6933 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.146888 | Sterimol/B1: 2.30689 | Sterimol/B2: 2.65255 | Sterimol/B3: 5.39611 | |||
| Sterimol/B4: 6.9369 | Sterimol/L: 12.7035 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 477.439 | Positive charged surface: 313.375 | Negative charged surface: 164.063 | Volume: 257.375 | |||
| Hydrophobic surface: 361.464 | Hydrophilic surface: 115.975 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules
