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IBS-ZINC04831593

 MMsINC code: MMs01899382
Type: Neutral
Formula: C16H14O3
SMILES:   o1cccc1\C=C\1/CCC\C(=C\c2occc2)\C/1=O
InChI:   InChI=1/C16H14O3/c17-16-12(10-14-6-2-8-18-14)4-1-5-13(16)11-15-7-3-9-19-15/h2-3,6-11H,1,4-5H2/b12-10+,13-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.285 g/mol  logS: -4.41955  SlogP: 4.0926  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.019236  Sterimol/B1: 2.31943  Sterimol/B2: 3.55943  Sterimol/B3: 4.06819
  Sterimol/B4: 4.16977  Sterimol/L: 16.7211 
 
 Surface and Volume Properties
  Accessible surface: 483.962  Positive charged surface: 260.488  Negative charged surface: 223.474  Volume: 248.625
  Hydrophobic surface: 450.521  Hydrophilic surface: 33.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.