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PUBCHEM-ZINC05157881

 MMsINC code: MMs03214231
Type: Neutral
Formula: C8H10O3
SMILES:   O1C(CC=C)C(O)C=CC1=O
InChI:   InChI=1/C8H10O3/c1-2-3-7-6(9)4-5-8(10)11-7/h2,4-7,9H,1,3H2/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.165 g/mol  logS: -1.14243  SlogP: 0.405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949874  Sterimol/B1: 2.30547  Sterimol/B2: 3.24546  Sterimol/B3: 3.89655
  Sterimol/B4: 4.50774  Sterimol/L: 10.9105 
 
 Surface and Volume Properties
  Accessible surface: 344.038  Positive charged surface: 201.731  Negative charged surface: 142.307  Volume: 149
  Hydrophobic surface: 178.636  Hydrophilic surface: 165.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.