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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)/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=79.9529 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.376 g/mol | logS: -4.43016 | SlogP: 1.6021 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0622513 | Sterimol/B1: 2.20156 | Sterimol/B2: 3.16647 | Sterimol/B3: 5.66429 | |||
| Sterimol/B4: 7.95059 | Sterimol/L: 18.055 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.693 | Positive charged surface: 398.259 | Negative charged surface: 265.435 | Volume: 347.875 | |||
| Hydrophobic surface: 343.614 | Hydrophilic surface: 320.079 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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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Ions/Tautomers related molecules
