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| SMILES: | O(CC(=O)[O-])c1cc(c2c(CC(CC2)C(C(=O)NC(C)C)C)c1C)C |
| InChI: | InChI=1/C20H29NO4/c1-11(2)21-20(24)13(4)15-6-7-16-12(3)8-18(25-10-19(22)23)14(5)17(16)9-15/h8,11,13,15H,6-7,9-10H2,1-5H3,(H,21,24)(H,22,23)/p-1/t13-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=67.0679 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.447 g/mol | logS: -4.67397 | SlogP: 1.69768 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0458131 | Sterimol/B1: 2.18417 | Sterimol/B2: 3.23131 | Sterimol/B3: 3.35134 | |||
| Sterimol/B4: 8.69699 | Sterimol/L: 16.3548 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 643.778 | Positive charged surface: 417.621 | Negative charged surface: 226.157 | Volume: 351.625 | |||
| Hydrophobic surface: 460.552 | Hydrophilic surface: 183.226 | |||||
| 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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