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| SMILES: | O(C(=O)CNC(=O)C(NC(=O)C(N)CC(O)=O)Cc1ccccc1)CC |
| InChI: | InChI=1/C17H23N3O6/c1-2-26-15(23)10-19-17(25)13(8-11-6-4-3-5-7-11)20-16(24)12(18)9-14(21)22/h3-7,12-13H,2,8-10,18H2,1H3,(H,19,25)(H,20,24)(H,21,22)/t12-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=84.9427 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.386 g/mol | logS: -2.06955 | SlogP: -0.80483 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0373507 | Sterimol/B1: 3.11543 | Sterimol/B2: 3.48475 | Sterimol/B3: 5.53026 | |||
| Sterimol/B4: 7.04633 | Sterimol/L: 18.1545 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.72 | Positive charged surface: 426.596 | Negative charged surface: 211.124 | Volume: 336.625 | |||
| Hydrophobic surface: 382.418 | Hydrophilic surface: 255.302 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | 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.