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| SMILES: | O1c2cc(ccc2OC1)C1Nc2c(cc(cc2)C(=O)NCCC(O)=O)C2C1CC=C2 |
| InChI: | InChI=1/C23H22N2O5/c26-21(27)8-9-24-23(28)14-4-6-18-17(10-14)15-2-1-3-16(15)22(25-18)13-5-7-19-20(11-13)30-12-29-19/h1-2,4-7,10-11,15-16,22,25H,3,8-9,12H2,(H,24,28)(H,26,27)/t15-,16-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=108.751 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.438 g/mol | logS: -3.59957 | SlogP: 3.5418 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.083399 | Sterimol/B1: 3.67787 | Sterimol/B2: 4.19617 | Sterimol/B3: 4.28285 | |||
| Sterimol/B4: 6.52274 | Sterimol/L: 20.5092 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.013 | Positive charged surface: 422.621 | Negative charged surface: 234.392 | Volume: 370.375 | |||
| Hydrophobic surface: 399.459 | Hydrophilic surface: 257.554 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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