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| SMILES: | O(C(C)C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC(Cc1ccccc1)C( =O)[O-] |
| InChI: | InChI=1/C28H28N2O5/c1-19(2)35-23-15-13-21(14-16-23)17-24(29-26(31)22-11-7-4-8-12-22)27(32)30-25(28(33)34)18-20-9-5-3-6-10-20/h3-17,19,25H,18H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/p-1/b24-17+/t25-/m0/s1 |
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Potential Energy Epot(MMFF94)=119.866 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.533 g/mol | logS: -6.83331 | SlogP: 2.72207 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0703313 | Sterimol/B1: 2.56111 | Sterimol/B2: 4.84748 | Sterimol/B3: 5.22608 | |||
| Sterimol/B4: 6.01987 | Sterimol/L: 19.0597 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 745.777 | Positive charged surface: 434.572 | Negative charged surface: 311.205 | Volume: 466.5 | |||
| Hydrophobic surface: 587.581 | Hydrophilic surface: 158.196 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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