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| SMILES: | O1c2c(ccc(OCC(=O)NCC(=O)NC(C(CC)C)C(=O)[O-])c2)C(=CC1=O)C |
| InChI: | InChI=1/C20H24N2O7/c1-4-11(2)19(20(26)27)22-16(23)9-21-17(24)10-28-13-5-6-14-12(3)7-18(25)29-15(14)8-13/h5-8,11,19H,4,9-10H2,1-3H3,(H,21,24)(H,22,23)(H,26,27)/p-1/t11-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.1981 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.411 g/mol | logS: -4.99918 | SlogP: -0.2153 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0223944 | Sterimol/B1: 2.23017 | Sterimol/B2: 3.08509 | Sterimol/B3: 4.3775 | |||
| Sterimol/B4: 7.32749 | Sterimol/L: 21.112 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.905 | Positive charged surface: 412.591 | Negative charged surface: 291.314 | Volume: 370.5 | |||
| Hydrophobic surface: 421.522 | Hydrophilic surface: 282.383 | |||||
| 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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