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| SMILES: | O1c2cc(OCC(=O)NC(Cc3ccccc3)C(=O)[O-])ccc2C2=C(CCC2)C1=O |
| InChI: | InChI=1/C23H21NO6/c25-21(24-19(22(26)27)11-14-5-2-1-3-6-14)13-29-15-9-10-17-16-7-4-8-18(16)23(28)30-20(17)12-15/h1-3,5-6,9-10,12,19H,4,7-8,11,13H2,(H,24,25)(H,26,27)/p-1/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=99.2431 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.414 g/mol | logS: -5.84014 | SlogP: 1.39927 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0419659 | Sterimol/B1: 2.55279 | Sterimol/B2: 3.18565 | Sterimol/B3: 4.07996 | |||
| Sterimol/B4: 9.05953 | Sterimol/L: 18.1711 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.1 | Positive charged surface: 395.039 | Negative charged surface: 286.061 | Volume: 374.875 | |||
| Hydrophobic surface: 495.208 | Hydrophilic surface: 185.892 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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