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| SMILES: | O1c2cc(OCC(=O)NC(C(=O)NC(C(=O)[O-])C)C)ccc2C2=C(CCCC2)C1=O |
| InChI: | InChI=1/C21H24N2O7/c1-11(19(25)23-12(2)20(26)27)22-18(24)10-29-13-7-8-15-14-5-3-4-6-16(14)21(28)30-17(15)9-13/h7-9,11-12H,3-6,10H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/p-1/t11-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=85.166 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.422 g/mol | logS: -5.35298 | SlogP: 0.0713 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0173265 | Sterimol/B1: 2.3542 | Sterimol/B2: 3.10334 | Sterimol/B3: 4.7958 | |||
| Sterimol/B4: 6.13381 | Sterimol/L: 22.7867 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.345 | Positive charged surface: 431.596 | Negative charged surface: 269.749 | Volume: 378.375 | |||
| Hydrophobic surface: 438.59 | Hydrophilic surface: 262.755 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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