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CHEMBLOCK-ZINC04593241

 MMsINC code: MMs00559758
Type: Ionized
Formula: C20H21N2O6-
SMILES:   O(CCC)c1ccc(cc1)C(NC(=O)c1cc([N+](=O)[O-])c(cc1)C)CC(=O)[O-]
InChI:   InChI=1/C20H22N2O6/c1-3-10-28-16-8-6-14(7-9-16)17(12-19(23)24)21-20(25)15-5-4-13(2)18(11-15)22(26)27/h4-9,11,17H,3,10,12H2,1-2H3,(H,21,25)(H,23,24)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.396 g/mol  logS: -4.96718  SlogP: 2.39862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793961  Sterimol/B1: 2.98761  Sterimol/B2: 3.0779  Sterimol/B3: 4.89937
  Sterimol/B4: 8.80429  Sterimol/L: 19.0653 
 
 Surface and Volume Properties
  Accessible surface: 668.81  Positive charged surface: 355.581  Negative charged surface: 313.229  Volume: 359.125
  Hydrophobic surface: 447.206  Hydrophilic surface: 221.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00559757
CHEMBLOCK-ZINC04593241