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| SMILES: | OC(=O)CC(C(C)c1ccccc1)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C18H25NO3/c1-13(14-8-4-2-5-9-14)16(12-17(20)21)18(22)19-15-10-6-3-7-11-15/h2,4-5,8-9,13,15-16H,3,6-7,10-12H2,1H3,(H,19,22)(H,20,21)/t13-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=41.0199 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 303.402 g/mol | logS: -3.21308 | SlogP: 3.3299 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0853546 | Sterimol/B1: 2.3062 | Sterimol/B2: 2.32018 | Sterimol/B3: 5.10405 | |||
| Sterimol/B4: 7.06364 | Sterimol/L: 16.5731 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 552.587 | Positive charged surface: 373.859 | Negative charged surface: 178.728 | Volume: 305.25 | |||
| Hydrophobic surface: 446.173 | Hydrophilic surface: 106.414 | |||||
| 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
