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PUBCHEM-ZINC03679015

 MMsINC code: MMs03040347
Type: Neutral
Formula: C20H20N2O3
SMILES:   O(CC)c1cc(ccc1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C20H20N2O3/c1-2-25-13-7-5-6-12(10-13)18-19-15(11-17(22-18)20(23)24)14-8-3-4-9-16(14)21-19/h3-10,17-18,21-22H,2,11H2,1H3,(H,23,24)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -3.8934  SlogP: 3.35037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785135  Sterimol/B1: 2.30408  Sterimol/B2: 5.52302  Sterimol/B3: 5.93873
  Sterimol/B4: 7.11507  Sterimol/L: 16.011 
 
 Surface and Volume Properties
  Accessible surface: 594.576  Positive charged surface: 364.625  Negative charged surface: 225.037  Volume: 321.75
  Hydrophobic surface: 445.147  Hydrophilic surface: 149.429
 
 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.