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NCID-ZINC01624803

 MMsINC code: MMs02271759
Type: Neutral
Formula: C13H11FO4
SMILES:   Fc1cc(ccc1)C=C1C(OC(OC1=O)(C)C)=O
InChI:   InChI=1/C13H11FO4/c1-13(2)17-11(15)10(12(16)18-13)7-8-4-3-5-9(14)6-8/h3-7H,1-2H3

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Potential Energy
Epot(MMFF94)=54.8696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.225 g/mol  logS: -3.84439  SlogP: 2.0452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686985  Sterimol/B1: 2.14508  Sterimol/B2: 4.34882  Sterimol/B3: 4.43238
  Sterimol/B4: 4.49438  Sterimol/L: 13.4999 
 
 Surface and Volume Properties
  Accessible surface: 435.085  Positive charged surface: 214.256  Negative charged surface: 220.828  Volume: 218.75
  Hydrophobic surface: 309.764  Hydrophilic surface: 125.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.