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PUBCHEM-ZINC00967369

 MMsINC code: MMs02746010
Type: Neutral
Formula: C7H5Cl2NO3
SMILES:   Clc1cc(Cl)cnc1OCC(O)=O
InChI:   InChI=1/C7H5Cl2NO3/c8-4-1-5(9)7(10-2-4)13-3-6(11)12/h1-2H,3H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.027 g/mol  logS: -1.9528  SlogP: 1.8518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112161  Sterimol/B1: 2.37365  Sterimol/B2: 2.37645  Sterimol/B3: 4.10658
  Sterimol/B4: 4.81698  Sterimol/L: 13.2197 
 
 Surface and Volume Properties
  Accessible surface: 385.707  Positive charged surface: 177.498  Negative charged surface: 208.209  Volume: 168.375
  Hydrophobic surface: 264.079  Hydrophilic surface: 121.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs02746011
PUBCHEM-ZINC00967369