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KEYORGANICS-ZINC01649091

 MMsINC code: MMs02109795
Type: Neutral
Formula: C14H15ClO4
SMILES:   Clc1ccc(cc1)C=C(C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C14H15ClO4/c1-3-18-13(16)12(14(17)19-4-2)9-10-5-7-11(15)8-6-10/h5-9H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=57.4205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.723 g/mol  logS: -4.0789  SlogP: 2.8496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528849  Sterimol/B1: 3.0263  Sterimol/B2: 3.0733  Sterimol/B3: 3.77309
  Sterimol/B4: 6.64923  Sterimol/L: 15.6566 
 
 Surface and Volume Properties
  Accessible surface: 516.973  Positive charged surface: 305.002  Negative charged surface: 211.971  Volume: 262.75
  Hydrophobic surface: 419.825  Hydrophilic surface: 97.148
 
 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.