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PUBCHEM-ZINC03679025

 MMsINC code: MMs03040356
Type: Neutral
Formula: C25H22N2O3
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C25H22N2O3/c28-25(29)22-14-20-19-11-4-5-12-21(19)26-24(20)23(27-22)17-9-6-10-18(13-17)30-15-16-7-2-1-3-8-16/h1-13,22-23,26-27H,14-15H2,(H,28,29)/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -5.33409  SlogP: 4.79707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092608  Sterimol/B1: 3.41943  Sterimol/B2: 5.60522  Sterimol/B3: 5.92256
  Sterimol/B4: 6.7211  Sterimol/L: 18.112 
 
 Surface and Volume Properties
  Accessible surface: 682.623  Positive charged surface: 407.122  Negative charged surface: 270.708  Volume: 383.75
  Hydrophobic surface: 559.577  Hydrophilic surface: 123.046
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.