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| SMILES: | O(Cc1ccccc1)C(=O)N(C(CCCC[NH3+])C(=O)NC(Cc1c2c([nH]c1)cccc2) C(OC)=O)C(OCc1ccccc1)=O |
| InChI: | InChI=1/C34H38N4O7/c1-43-32(40)29(20-26-21-36-28-17-9-8-16-27(26)28)37-31(39)30(18-10-11-19-35)38(33(41)44-22-24-12-4-2-5-13-24)34(42)45-23-25-14-6-3-7-15-25/h2-9,12-17,21,29-30,36H,10-11,18-20,22-23,35H2,1H3,(H,37,39)/p+1/t29-,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=60.0228 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 615.707 g/mol | logS: -6.70616 | SlogP: 4.65737 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.28589 | Sterimol/B1: 2.27789 | Sterimol/B2: 3.01968 | Sterimol/B3: 8.18658 | |||
| Sterimol/B4: 14.072 | Sterimol/L: 19.6436 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 948.481 | Positive charged surface: 640.846 | Negative charged surface: 304.767 | Volume: 599.375 | |||
| Hydrophobic surface: 726.091 | Hydrophilic surface: 222.39 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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