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CHEMBLOCK-ZINC04632223

 MMsINC code: MMs00567312
Type: Ionized
Formula: C21H22FN2O5+
SMILES:   Fc1ccc(cc1)C(=O)C1C(N(CC[NH2+]CCO)C(=O)C1=O)c1cc(O)ccc1
InChI:   InChI=1/C21H21FN2O5/c22-15-6-4-13(5-7-15)19(27)17-18(14-2-1-3-16(26)12-14)24(21(29)20(17)28)10-8-23-9-11-25/h1-7,12,17-18,23,25-26H,8-11H2/p+1/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.414 g/mol  logS: -3.23398  SlogP: 0.134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16225  Sterimol/B1: 2.98283  Sterimol/B2: 4.48316  Sterimol/B3: 5.43488
  Sterimol/B4: 8.74823  Sterimol/L: 17.4024 
 
 Surface and Volume Properties
  Accessible surface: 670.306  Positive charged surface: 399.083  Negative charged surface: 271.222  Volume: 368.25
  Hydrophobic surface: 454.216  Hydrophilic surface: 216.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs00567307
CHEMBLOCK-ZINC04632223