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PUBCHEM-ZINC03028917

 MMsINC code: MMs02982654
Type: Ionized
Formula: C22H21N2O4-
SMILES:   O(C)c1ccccc1C1N(C(=O)CC)C(Cc2c1[nH]c1c2cccc1)C(=O)[O-]
InChI:   InChI=1/C22H22N2O4/c1-3-19(25)24-17(22(26)27)12-15-13-8-4-6-10-16(13)23-20(15)21(24)14-9-5-7-11-18(14)28-2/h4-11,17,21,23H,3,12H2,1-2H3,(H,26,27)/p-1/t17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.42 g/mol  logS: -4.33541  SlogP: 2.27457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265448  Sterimol/B1: 2.83318  Sterimol/B2: 3.79182  Sterimol/B3: 6.88266
  Sterimol/B4: 8.51612  Sterimol/L: 14.8038 
 
 Surface and Volume Properties
  Accessible surface: 604.332  Positive charged surface: 360.003  Negative charged surface: 238.361  Volume: 358.625
  Hydrophobic surface: 486.179  Hydrophilic surface: 118.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs02982653
PUBCHEM-ZINC03028917