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PUBCHEM-ZINC03055327

 MMsINC code: MMs02987122
Type: Neutral
Formula: C23H18N2O3
SMILES:   Oc1c2ncccc2ccc1C(Nc1ccccc1C(O)=O)c1ccccc1
InChI:   InChI=1/C23H18N2O3/c26-22-18(13-12-16-9-6-14-24-21(16)22)20(15-7-2-1-3-8-15)25-19-11-5-4-10-17(19)23(27)28/h1-14,20,25-26H,(H,27,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.408 g/mol  logS: -4.91313  SlogP: 4.9356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198033  Sterimol/B1: 2.47233  Sterimol/B2: 3.1986  Sterimol/B3: 5.92253
  Sterimol/B4: 9.7187  Sterimol/L: 16.0136 
 
 Surface and Volume Properties
  Accessible surface: 605.061  Positive charged surface: 359.422  Negative charged surface: 240.874  Volume: 352.125
  Hydrophobic surface: 472.203  Hydrophilic surface: 132.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02987123
PUBCHEM-ZINC03055327