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| SMILES: | O(CC(=O)[O-])c1cc(c2c(CC(CC2)C(C(=O)NCc2ccccc2)C)c1C)C |
| InChI: | InChI=1/C24H29NO4/c1-15-11-22(29-14-23(26)27)17(3)21-12-19(9-10-20(15)21)16(2)24(28)25-13-18-7-5-4-6-8-18/h4-8,11,16,19H,9-10,12-14H2,1-3H3,(H,25,28)(H,26,27)/p-1/t16-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=79.9405 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.491 g/mol | logS: -5.78745 | SlogP: 2.75588 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0455152 | Sterimol/B1: 2.77144 | Sterimol/B2: 3.46295 | Sterimol/B3: 4.46964 | |||
| Sterimol/B4: 9.09315 | Sterimol/L: 17.7618 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.194 | Positive charged surface: 426.858 | Negative charged surface: 277.336 | Volume: 399.875 | |||
| Hydrophobic surface: 551.575 | Hydrophilic surface: 152.619 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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