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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C)C)C(=O)[O-] |
| InChI: | InChI=1/C14H18N2O5/c1-8(15-9(2)17)13(19)16-12(14(20)21)7-10-3-5-11(18)6-4-10/h3-6,8,12,18H,7H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/p-1/t8-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=46.6605 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 293.299 g/mol | logS: -1.99396 | SlogP: -1.30603 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.140641 | Sterimol/B1: 2.87719 | Sterimol/B2: 3.50469 | Sterimol/B3: 4.21551 | |||
| Sterimol/B4: 8.66073 | Sterimol/L: 12.1647 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 520.792 | Positive charged surface: 295.288 | Negative charged surface: 225.504 | Volume: 272.625 | |||
| Hydrophobic surface: 305.859 | Hydrophilic surface: 214.933 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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