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| SMILES: | O1C(=CC(CC1OCCCCO)c1c2c(n(c1)C(=O)C)cccc2)C(=O)[O-] |
| InChI: | InChI=1/C20H23NO6/c1-13(23)21-12-16(15-6-2-3-7-17(15)21)14-10-18(20(24)25)27-19(11-14)26-9-5-4-8-22/h2-3,6-7,10,12,14,19,22H,4-5,8-9,11H2,1H3,(H,24,25)/p-1/t14-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=61.9536 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.397 g/mol | logS: -3.29655 | SlogP: 1.5543 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0507314 | Sterimol/B1: 3.33988 | Sterimol/B2: 3.51488 | Sterimol/B3: 4.14593 | |||
| Sterimol/B4: 8.74814 | Sterimol/L: 18.181 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.823 | Positive charged surface: 391.983 | Negative charged surface: 252.9 | Volume: 350.25 | |||
| Hydrophobic surface: 444.54 | Hydrophilic surface: 205.283 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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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