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ENAMINE-ZINC00123791

 MMsINC code: MMs01224557
Type: Neutral
Formula: C13H12O5
SMILES:   O1c2c(ccc(OC(C(O)=O)C)c2)C(=CC1=O)C
InChI:   InChI=1/C13H12O5/c1-7-5-12(14)18-11-6-9(3-4-10(7)11)17-8(2)13(15)16/h3-6,8H,1-2H3,(H,15,16)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.234 g/mol  logS: -3.47483  SlogP: 1.8608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461225  Sterimol/B1: 2.81315  Sterimol/B2: 3.29281  Sterimol/B3: 3.39272
  Sterimol/B4: 6.31161  Sterimol/L: 14.2865 
 
 Surface and Volume Properties
  Accessible surface: 450.083  Positive charged surface: 245.889  Negative charged surface: 204.193  Volume: 223.25
  Hydrophobic surface: 263.1  Hydrophilic surface: 186.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01224558
ENAMINE-ZINC00123791