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OAKWOOD-ZINC02581091

 MMsINC code: MMs02547072
Type: Neutral
Formula: C13H11NO2
SMILES:   OC(=O)Cc1cc(ccc1)-c1cccnc1
InChI:   InChI=1/C13H11NO2/c15-13(16)8-10-3-1-4-11(7-10)12-5-2-6-14-9-12/h1-7,9H,8H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.236 g/mol  logS: -2.58399  SlogP: 2.37567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435298  Sterimol/B1: 2.54894  Sterimol/B2: 2.84314  Sterimol/B3: 3.35708
  Sterimol/B4: 6.41707  Sterimol/L: 13.2554 
 
 Surface and Volume Properties
  Accessible surface: 424.21  Positive charged surface: 256.347  Negative charged surface: 156.792  Volume: 208.375
  Hydrophobic surface: 313.737  Hydrophilic surface: 110.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02547073
OAKWOOD-ZINC02581091