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| SMILES: | O1c2c(ccc(NC(=O)C(NC(=O)CCCC(=O)[O-])Cc3ccccc3)c2)C(=CC1=O)C |
| InChI: | InChI=1/C24H24N2O6/c1-15-12-23(30)32-20-14-17(10-11-18(15)20)25-24(31)19(13-16-6-3-2-4-7-16)26-21(27)8-5-9-22(28)29/h2-4,6-7,10-12,14,19H,5,8-9,13H2,1H3,(H,25,31)(H,26,27)(H,28,29)/p-1/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=79.0348 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 435.456 g/mol | logS: -5.52733 | SlogP: 1.59507 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0419007 | Sterimol/B1: 2.55707 | Sterimol/B2: 4.66729 | Sterimol/B3: 6.15677 | |||
| Sterimol/B4: 6.20765 | Sterimol/L: 20.6903 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.684 | Positive charged surface: 402.942 | Negative charged surface: 319.742 | Volume: 408.625 | |||
| Hydrophobic surface: 490.875 | Hydrophilic surface: 231.809 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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