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NCID-ZINC05566355

 MMsINC code: MMs02475430
Type: Neutral
Formula: C13H14O5
SMILES:   O1C(=C)C(O)C2(C(O)C(=O)C=CC2\C=C\C)C1=O
InChI:   InChI=1/C13H14O5/c1-3-4-8-5-6-9(14)11(16)13(8)10(15)7(2)18-12(13)17/h3-6,8,10-11,15-16H,2H2,1H3/b4-3+/t8-,10+,11+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=58.4791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.25 g/mol  logS: -2.45152  SlogP: 0.0963  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.263483  Sterimol/B1: 3.32502  Sterimol/B2: 3.81787  Sterimol/B3: 3.84031
  Sterimol/B4: 6.22365  Sterimol/L: 11.9 
 
 Surface and Volume Properties
  Accessible surface: 433.906  Positive charged surface: 255.749  Negative charged surface: 178.157  Volume: 227.75
  Hydrophobic surface: 234.265  Hydrophilic surface: 199.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.