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| SMILES: | O1c2c(ccc(O)c2C)C(=CC1=O)CC(=O)NCC1CCC(CC1)C(=O)[O-] |
| InChI: | InChI=1/C20H23NO6/c1-11-16(22)7-6-15-14(9-18(24)27-19(11)15)8-17(23)21-10-12-2-4-13(5-3-12)20(25)26/h6-7,9,12-13,22H,2-5,8,10H2,1H3,(H,21,23)(H,25,26)/p-1/t12-,13+ |
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Potential Energy Epot(MMFF94)=55.5274 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.397 g/mol | logS: -3.67862 | SlogP: 1.06562 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0545151 | Sterimol/B1: 3.22642 | Sterimol/B2: 3.90112 | Sterimol/B3: 4.10363 | |||
| Sterimol/B4: 6.69647 | Sterimol/L: 17.4134 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.797 | Positive charged surface: 381.145 | Negative charged surface: 237.652 | Volume: 345.625 | |||
| Hydrophobic surface: 405.921 | Hydrophilic surface: 212.876 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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