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PUBCHEM-ZINC06512302

 MMsINC code: MMs03777055
Type: Neutral
Formula: C12H10O2
SMILES:   OC(=O)c1ccc(cc1)C=1C=CCC=1
InChI:   InChI=1/C12H10O2/c13-12(14)11-7-5-10(6-8-11)9-3-1-2-4-9/h1,3-8H,2H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.21 g/mol  logS: -2.69328  SlogP: 2.7281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552267  Sterimol/B1: 2.44302  Sterimol/B2: 2.65752  Sterimol/B3: 3.51553
  Sterimol/B4: 4.69674  Sterimol/L: 13.181 
 
 Surface and Volume Properties
  Accessible surface: 392.031  Positive charged surface: 234.346  Negative charged surface: 157.685  Volume: 186.125
  Hydrophobic surface: 261.111  Hydrophilic surface: 130.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03777056
PUBCHEM-ZINC06512302