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CHEMBLOCK-ZINC04580731

 MMsINC code: MMs00559239
Type: Neutral
Formula: C20H22N2O7
SMILES:   O(CC)c1ccc(cc1OC)C(NC(=O)c1cc([N+](=O)[O-])c(cc1)C)CC(O)=O
InChI:   InChI=1/C20H22N2O7/c1-4-29-17-8-7-13(10-18(17)28-3)15(11-19(23)24)21-20(25)14-6-5-12(2)16(9-14)22(26)27/h5-10,15H,4,11H2,1-3H3,(H,21,25)(H,23,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.403 g/mol  logS: -4.55534  SlogP: 3.35182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733314  Sterimol/B1: 2.4578  Sterimol/B2: 4.30655  Sterimol/B3: 4.56638
  Sterimol/B4: 9.30145  Sterimol/L: 18.1967 
 
 Surface and Volume Properties
  Accessible surface: 676.782  Positive charged surface: 406.606  Negative charged surface: 270.176  Volume: 364.125
  Hydrophobic surface: 452.935  Hydrophilic surface: 223.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00559240
CHEMBLOCK-ZINC04580731