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ACROSORGANICS-ZINC00074092

 MMsINC code: MMs00003725
Type: Neutral
Formula: C11H12O4
SMILES:   O(C)c1ccc(OC)cc1\C=C\C(O)=O
InChI:   InChI=1/C11H12O4/c1-14-9-4-5-10(15-2)8(7-9)3-6-11(12)13/h3-7H,1-2H3,(H,12,13)/b6-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.213 g/mol  logS: -1.96086  SlogP: 1.8016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149465  Sterimol/B1: 2.37464  Sterimol/B2: 2.3758  Sterimol/B3: 2.50687
  Sterimol/B4: 8.38905  Sterimol/L: 12.6625 
 
 Surface and Volume Properties
  Accessible surface: 427.032  Positive charged surface: 291.284  Negative charged surface: 135.748  Volume: 200.625
  Hydrophobic surface: 310.482  Hydrophilic surface: 116.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00003726
ACROSORGANICS-ZINC00074092