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NCID-ZINC01866252

 MMsINC code: MMs02375274
Type: Neutral
Formula: C12H9ClO4
SMILES:   Clc1cc(O)c2c(C(=O)C(C)=C(C)C2=O)c1O
InChI:   InChI=1/C12H9ClO4/c1-4-5(2)11(16)9-8(10(4)15)7(14)3-6(13)12(9)17/h3,14,17H,1-2H3

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Potential Energy
Epot(MMFF94)=64.0994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.653 g/mol  logS: -2.69365  SlogP: 2.4666  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0293633  Sterimol/B1: 2.43097  Sterimol/B2: 2.74507  Sterimol/B3: 3.25046
  Sterimol/B4: 5.79948  Sterimol/L: 12.1103 
 
 Surface and Volume Properties
  Accessible surface: 418.045  Positive charged surface: 214.522  Negative charged surface: 203.523  Volume: 210.75
  Hydrophobic surface: 277.06  Hydrophilic surface: 140.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.