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PUBCHEM-ZINC03679085

 MMsINC code: MMs03040404
Type: Neutral
Formula: C21H22N2O3
SMILES:   O(C)c1c(cc(cc1C)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O)C
InChI:   InChI=1/C21H22N2O3/c1-11-8-13(9-12(2)20(11)26-3)18-19-15(10-17(23-18)21(24)25)14-6-4-5-7-16(14)22-19/h4-9,17-18,22-23H,10H2,1-3H3,(H,24,25)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -3.88713  SlogP: 3.57711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198648  Sterimol/B1: 2.27522  Sterimol/B2: 4.73157  Sterimol/B3: 6.46739
  Sterimol/B4: 7.07465  Sterimol/L: 14.6428 
 
 Surface and Volume Properties
  Accessible surface: 595.796  Positive charged surface: 399.576  Negative charged surface: 190.725  Volume: 339.875
  Hydrophobic surface: 474.301  Hydrophilic surface: 121.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.