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| SMILES: | O(Cc1ccccc1)C(=O)NCC(=O)NC(C(CC)C)C(=O)N |
| InChI: | InChI=1/C16H23N3O4/c1-3-11(2)14(15(17)21)19-13(20)9-18-16(22)23-10-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3,(H2,17,21)(H,18,22)(H,19,20)/t11-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=46.5629 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.377 g/mol | logS: -3.30493 | SlogP: 1.1954 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0481039 | Sterimol/B1: 2.51613 | Sterimol/B2: 2.9451 | Sterimol/B3: 4.32361 | |||
| Sterimol/B4: 7.50843 | Sterimol/L: 18.8082 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.782 | Positive charged surface: 394.381 | Negative charged surface: 223.401 | Volume: 312.25 | |||
| Hydrophobic surface: 383.961 | Hydrophilic surface: 233.821 | |||||
| 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: no related molecules available.