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| SMILES: | O1c2cc(OCC(=O)NCC(=O)NC(C(CC)C)C(=O)[O-])ccc2C=CC1=O |
| InChI: | InChI=1/C19H22N2O7/c1-3-11(2)18(19(25)26)21-15(22)9-20-16(23)10-27-13-6-4-12-5-7-17(24)28-14(12)8-13/h4-8,11,18H,3,9-10H2,1-2H3,(H,20,23)(H,21,22)(H,25,26)/p-1/t11-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.2697 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.384 g/mol | logS: -4.66878 | SlogP: -0.6054 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.023327 | Sterimol/B1: 2.16352 | Sterimol/B2: 3.23971 | Sterimol/B3: 4.081 | |||
| Sterimol/B4: 7.27357 | Sterimol/L: 21.1813 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.587 | Positive charged surface: 391.347 | Negative charged surface: 284.24 | Volume: 356 | |||
| Hydrophobic surface: 393.618 | Hydrophilic surface: 281.969 | |||||
| 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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