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AURORAFEINCHEMIE-ZINC03944872

 MMsINC code: MMs00458058
Type: Tautomer
Formula: C13H20O4
SMILES:   OC=1CC(CCCCC)C(C(OC)=O)C(=O)C=1
InChI:   InChI=1/C13H20O4/c1-3-4-5-6-9-7-10(14)8-11(15)12(9)13(16)17-2/h8-9,12,14H,3-7H2,1-2H3/t9-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.299 g/mol  logS: -3.07507  SlogP: 2.3868  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.055055  Sterimol/B1: 3.03687  Sterimol/B2: 3.05565  Sterimol/B3: 4.93767
  Sterimol/B4: 6.53343  Sterimol/L: 13.8607 
 
 Surface and Volume Properties
  Accessible surface: 484.273  Positive charged surface: 348.818  Negative charged surface: 135.455  Volume: 240.5
  Hydrophobic surface: 352.154  Hydrophilic surface: 132.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00458057
AURORAFEINCHEMIE-ZINC03944872