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CHEMBLOCK-ZINC04619004

 MMsINC code: MMs00562547
Type: Neutral
Formula: C20H22N2O7
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])C(=O)NC(CC(O)=O)c1ccc(OCCC)cc1
InChI:   InChI=1/C20H22N2O7/c1-3-10-29-15-7-4-13(5-8-15)16(12-19(23)24)21-20(25)14-6-9-18(28-2)17(11-14)22(26)27/h4-9,11,16H,3,10,12H2,1-2H3,(H,21,25)(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.403 g/mol  logS: -4.59664  SlogP: 3.4335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450643  Sterimol/B1: 2.56767  Sterimol/B2: 3.65201  Sterimol/B3: 3.77623
  Sterimol/B4: 10.157  Sterimol/L: 19.1952 
 
 Surface and Volume Properties
  Accessible surface: 681.207  Positive charged surface: 412.436  Negative charged surface: 268.771  Volume: 365.875
  Hydrophobic surface: 457.68  Hydrophilic surface: 223.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00562548
CHEMBLOCK-ZINC04619004