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| SMILES: | O1c2c(ccc(OCC(=O)NC(CCC(=O)[O-])C(=O)[O-])c2)C(=CC1=O)CCC |
| InChI: | InChI=1/C19H21NO8/c1-2-3-11-8-18(24)28-15-9-12(4-5-13(11)15)27-10-16(21)20-14(19(25)26)6-7-17(22)23/h4-5,8-9,14H,2-3,6-7,10H2,1H3,(H,20,21)(H,22,23)(H,25,26)/p-2/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=87.7487 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.36 g/mol | logS: -4.95106 | SlogP: -1.0673 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0464463 | Sterimol/B1: 2.25603 | Sterimol/B2: 4.09167 | Sterimol/B3: 4.45294 | |||
| Sterimol/B4: 8.49495 | Sterimol/L: 18.1589 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.127 | Positive charged surface: 356.246 | Negative charged surface: 302.88 | Volume: 347.25 | |||
| Hydrophobic surface: 346.041 | Hydrophilic surface: 313.086 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 4 | 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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