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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CCC(=O)[O-] )C(=O)[O-] |
| InChI: | InChI=1/C19H25N3O9/c20-12(5-7-15(24)25)17(28)22-14(9-10-1-3-11(23)4-2-10)18(29)21-13(19(30)31)6-8-16(26)27/h1-4,12-14,23H,5-9,20H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/p-2/t12-,13+,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=63.2707 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 437.405 g/mol | logS: -2.00632 | SlogP: -5.67513 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124638 | Sterimol/B1: 3.14459 | Sterimol/B2: 4.05809 | Sterimol/B3: 5.12388 | |||
| Sterimol/B4: 8.55761 | Sterimol/L: 15.1285 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.557 | Positive charged surface: 367.423 | Negative charged surface: 316.133 | Volume: 384.125 | |||
| Hydrophobic surface: 262.442 | Hydrophilic surface: 421.115 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 6 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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