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| SMILES: | Oc1ccc(cc1)CC(N(C(=O)C)C)C(=O)NC(C(C)C)C(=O)NC(C(=O)NC(CC(=O )[O-])C=O)C |
| InChI: | InChI=1/C24H34N4O8/c1-13(2)21(24(36)25-14(3)22(34)26-17(12-29)11-20(32)33)27-23(35)19(28(5)15(4)30)10-16-6-8-18(31)9-7-16/h6-9,12-14,17,19,21,31H,10-11H2,1-5H3,(H,25,36)(H,26,34)(H,27,35)(H,32,33)/p-1/t14-,17-,19+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=75.6191 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 505.548 g/mol | logS: -2.87833 | SlogP: -1.74923 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0983027 | Sterimol/B1: 2.53496 | Sterimol/B2: 3.08432 | Sterimol/B3: 7.7264 | |||
| Sterimol/B4: 7.93721 | Sterimol/L: 21.2857 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 816.866 | Positive charged surface: 481.423 | Negative charged surface: 335.443 | Volume: 477.375 | |||
| Hydrophobic surface: 462.815 | Hydrophilic surface: 354.051 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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