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ACROSORGANICS-ZINC00153809

 MMsINC code: MMs00004828
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)=56.5032 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: 0.0946969  Sterimol/B1: 3.06504  Sterimol/B2: 3.06666  Sterimol/B3: 3.5281
  Sterimol/B4: 4.15803  Sterimol/L: 12.1855 
 
 Surface and Volume Properties
  Accessible surface: 380.867  Positive charged surface: 251.542  Negative charged surface: 129.325  Volume: 173.875
  Hydrophobic surface: 269.06  Hydrophilic surface: 111.807
 
 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