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| SMILES: | OCC(NC(=O)c1ccc(cc1)C(=O)NC(C(=O)[O-])CO)C(=O)[O-] |
| InChI: | InChI=1/C14H16N2O8/c17-5-9(13(21)22)15-11(19)7-1-2-8(4-3-7)12(20)16-10(6-18)14(23)24/h1-4,9-10,17-18H,5-6H2,(H,15,19)(H,16,20)(H,21,22)(H,23,24)/p-2/t9-,10+ |
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Potential Energy Epot(MMFF94)=70.1185 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.272 g/mol | logS: -1.78464 | SlogP: -4.6322 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0469112 | Sterimol/B1: 2.19098 | Sterimol/B2: 2.43496 | Sterimol/B3: 4.37174 | |||
| Sterimol/B4: 6.38265 | Sterimol/L: 17.5328 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 548.501 | Positive charged surface: 270.321 | Negative charged surface: 278.181 | Volume: 284.375 | |||
| Hydrophobic surface: 244.332 | Hydrophilic surface: 304.169 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 4 | 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: 0 | ||||
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