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| SMILES: | OC(CC(O)C[NH+]1C2C(CCC1C(=O)NC(C)(C)C)CCCC2)c1ccc(cc1)CO |
| InChI: | InChI=1/C25H40N2O4/c1-25(2,3)26-24(31)22-13-12-18-6-4-5-7-21(18)27(22)15-20(29)14-23(30)19-10-8-17(16-28)9-11-19/h8-11,18,20-23,28-30H,4-7,12-16H2,1-3H3,(H,26,31)/p+1/t18-,20-,21+,22+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=78.0882 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.613 g/mol | logS: -3.85193 | SlogP: 1.846 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.071441 | Sterimol/B1: 2.56966 | Sterimol/B2: 3.75046 | Sterimol/B3: 4.79835 | |||
| Sterimol/B4: 10.3227 | Sterimol/L: 18.5554 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.941 | Positive charged surface: 554.293 | Negative charged surface: 185.649 | Volume: 451.5 | |||
| Hydrophobic surface: 556.089 | Hydrophilic surface: 183.852 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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