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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(N)C(CC)C)C(O)=O |
| InChI: | InChI=1/C15H22N2O4/c1-3-9(2)13(16)14(19)17-12(15(20)21)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,3,8,16H2,1-2H3,(H,17,19)(H,20,21)/t9-,12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.9208 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 294.351 g/mol | logS: -2.1637 | SlogP: 0.87747 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.123921 | Sterimol/B1: 2.70936 | Sterimol/B2: 4.22562 | Sterimol/B3: 4.74381 | |||
| Sterimol/B4: 7.10263 | Sterimol/L: 14.5377 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.807 | Positive charged surface: 345.923 | Negative charged surface: 187.884 | Volume: 287.5 | |||
| Hydrophobic surface: 295.103 | Hydrophilic surface: 238.704 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.