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| SMILES: | O1c2c(ccc(OC)c2)C(=CC1=O)CC(=O)NCC1CCC(CC1)C(=O)[O-] |
| InChI: | InChI=1/C20H23NO6/c1-26-15-6-7-16-14(9-19(23)27-17(16)10-15)8-18(22)21-11-12-2-4-13(5-3-12)20(24)25/h6-7,9-10,12-13H,2-5,8,11H2,1H3,(H,21,22)(H,24,25)/p-1/t12-,13- |
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Potential Energy Epot(MMFF94)=60.0556 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.397 g/mol | logS: -3.93048 | SlogP: 1.0602 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0486526 | Sterimol/B1: 2.46148 | Sterimol/B2: 3.19002 | Sterimol/B3: 3.54469 | |||
| Sterimol/B4: 9.85212 | Sterimol/L: 16.7965 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.623 | Positive charged surface: 407.332 | Negative charged surface: 221.29 | Volume: 347.625 | |||
| Hydrophobic surface: 420.357 | Hydrophilic surface: 208.266 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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