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| SMILES: | O=C1N=C(NC=2NCC(N(C1=2)C=O)CNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C (=O)[O-])N |
| InChI: | InChI=1/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/t12-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=75.0321 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.43 g/mol | logS: -3.24596 | SlogP: -4.4793 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0894131 | Sterimol/B1: 2.92322 | Sterimol/B2: 2.96015 | Sterimol/B3: 6.39363 | |||
| Sterimol/B4: 7.1299 | Sterimol/L: 18.9449 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.701 | Positive charged surface: 427.999 | Negative charged surface: 294.702 | Volume: 401.5 | |||
| Hydrophobic surface: 264.094 | Hydrophilic surface: 458.607 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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