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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC(C(C)C)C(=O)NC(C(=O)NC(CC(=O)[O -])C=O)C |
| InChI: | InChI=1/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/p-1/t13-,16+,18-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=65.5976 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 491.521 g/mol | logS: -2.98432 | SlogP: -2.09143 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0752677 | Sterimol/B1: 2.15919 | Sterimol/B2: 4.01917 | Sterimol/B3: 7.13999 | |||
| Sterimol/B4: 7.34256 | Sterimol/L: 20.8552 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 820.199 | Positive charged surface: 487.705 | Negative charged surface: 332.493 | Volume: 460.75 | |||
| Hydrophobic surface: 472.082 | Hydrophilic surface: 348.117 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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