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ENAMINE-ZINC03342251

 MMsINC code: MMs01383818
Type: Neutral
Formula: C12H10Cl2O4
SMILES:   Clc1cccc(Cl)c1CC(OC1CCOC1=O)=O
InChI:   InChI=1/C12H10Cl2O4/c13-8-2-1-3-9(14)7(8)6-11(15)18-10-4-5-17-12(10)16/h1-3,10H,4-6H2/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=44.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.114 g/mol  logS: -4.05544  SlogP: 2.39457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0643564  Sterimol/B1: 2.09811  Sterimol/B2: 4.22983  Sterimol/B3: 4.41732
  Sterimol/B4: 4.99409  Sterimol/L: 14.3008 
 
 Surface and Volume Properties
  Accessible surface: 468.76  Positive charged surface: 231.17  Negative charged surface: 237.59  Volume: 235
  Hydrophobic surface: 386.292  Hydrophilic surface: 82.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.