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ACROSORGANICS-ZINC00153809

 MMsINC code: MMs00004827
Type: Tautomer
Formula: C10H10O3
SMILES:   O(C)c1ccc(cc1)/C(=C\O)/C=O
InChI:   InChI=1/C10H10O3/c1-13-10-4-2-8(3-5-10)9(6-11)7-12/h2-7,11H,1H3/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.187 g/mol  logS: -1.33206  SlogP: 1.793  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0723811  Sterimol/B1: 2.74876  Sterimol/B2: 2.8148  Sterimol/B3: 3.3462
  Sterimol/B4: 4.3774  Sterimol/L: 12.6743 
 
 Surface and Volume Properties
  Accessible surface: 382.256  Positive charged surface: 248.898  Negative charged surface: 133.358  Volume: 173
  Hydrophobic surface: 266.828  Hydrophilic surface: 115.428
 
 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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Parent related molecule:


MMs00004826
ACROSORGANICS-ZINC00153809