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| SMILES: | OC1C(NC(=O)C(NC)C)C=C(CC1O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N |
| InChI: | InChI=1/C20H28N4O6/c1-10(22-2)19(29)23-14-8-12(9-16(26)17(14)27)20(30)24-15(18(21)28)7-11-3-5-13(25)6-4-11/h3-6,8,10,14-17,22,25-27H,7,9H2,1-2H3,(H2,21,28)(H,23,29)(H,24,30)/t10-,14+,15-,16+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=97.4523 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.466 g/mol | logS: -1.9169 | SlogP: -1.95063 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.085915 | Sterimol/B1: 3.89783 | Sterimol/B2: 4.80418 | Sterimol/B3: 5.09204 | |||
| Sterimol/B4: 6.94393 | Sterimol/L: 18.2685 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.709 | Positive charged surface: 474.28 | Negative charged surface: 228.43 | Volume: 391.5 | |||
| Hydrophobic surface: 365.406 | Hydrophilic surface: 337.303 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.