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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NCC(=O)N |
| InChI: | InChI=1/C15H21N3O4/c1-2-6-12(14(20)17-9-13(16)19)18-15(21)22-10-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H2,16,19)(H,17,20)(H,18,21)/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=39.6659 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 307.35 g/mol | logS: -3.10316 | SlogP: 0.9494 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0403691 | Sterimol/B1: 2.22356 | Sterimol/B2: 3.10425 | Sterimol/B3: 3.74521 | |||
| Sterimol/B4: 8.39533 | Sterimol/L: 18.7717 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.906 | Positive charged surface: 393.451 | Negative charged surface: 202.455 | Volume: 294.5 | |||
| Hydrophobic surface: 364.916 | Hydrophilic surface: 230.99 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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Ions/Tautomers related molecules: no related molecules available.