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ACROSORGANICS-ZINC00130030

 MMsINC code: MMs00004366
Type: Tautomer
Formula: C15H11ClO3
SMILES:   Clc1cc(/C(/O)=C/C(=O)c2ccccc2)c(O)cc1
InChI:   InChI=1/C15H11ClO3/c16-11-6-7-13(17)12(8-11)15(19)9-14(18)10-4-2-1-3-5-10/h1-9,17,19H/b15-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.703 g/mol  logS: -4.00993  SlogP: 3.8274  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0518435  Sterimol/B1: 2.87177  Sterimol/B2: 3.81161  Sterimol/B3: 4.26778
  Sterimol/B4: 4.91869  Sterimol/L: 14.5933 
 
 Surface and Volume Properties
  Accessible surface: 491.003  Positive charged surface: 231.9  Negative charged surface: 259.103  Volume: 247
  Hydrophobic surface: 381.601  Hydrophilic surface: 109.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00004364
ACROSORGANICS-ZINC00130030