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| SMILES: | O=C(NC(Cc1ccc(cc1)C)C(=O)N1CCCC1C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C22H24N2O4/c1-15-9-11-16(12-10-15)14-18(23-20(25)17-6-3-2-4-7-17)21(26)24-13-5-8-19(24)22(27)28/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H,23,25)(H,27,28)/p-1/t18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=96.1204 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.436 g/mol | logS: -4.70955 | SlogP: 1.07699 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120244 | Sterimol/B1: 2.44061 | Sterimol/B2: 3.67342 | Sterimol/B3: 4.21887 | |||
| Sterimol/B4: 10.8944 | Sterimol/L: 14.8664 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.797 | Positive charged surface: 375.79 | Negative charged surface: 278.007 | Volume: 370.75 | |||
| Hydrophobic surface: 528.422 | Hydrophilic surface: 125.375 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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