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| SMILES: | O=C1c2c(-c3c1cccc3)c(ccc2)C(=O)NC(CC(C)C)C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C23H24N2O5/c1-12(2)11-18(22(28)24-13(3)23(29)30)25-21(27)17-10-6-9-16-19(17)14-7-4-5-8-15(14)20(16)26/h4-10,12-13,18H,11H2,1-3H3,(H,24,28)(H,25,27)(H,29,30)/p-1/t13-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=98.8216 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.446 g/mol | logS: -6.70019 | SlogP: 1.2971 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.154472 | Sterimol/B1: 2.35282 | Sterimol/B2: 3.99775 | Sterimol/B3: 4.18621 | |||
| Sterimol/B4: 10.1148 | Sterimol/L: 15.6613 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.614 | Positive charged surface: 368.504 | Negative charged surface: 301.928 | Volume: 387.5 | |||
| Hydrophobic surface: 451.339 | Hydrophilic surface: 229.275 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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