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PUBCHEM-ZINC01997141

 MMsINC code: MMs02839872
Type: Neutral
Formula: C7H13Cl2NO2
SMILES:   ClC(CN(CC(O)=O)CCCl)C
InChI:   InChI=1/C7H13Cl2NO2/c1-6(9)4-10(3-2-8)5-7(11)12/h6H,2-5H2,1H3,(H,11,12)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.092 g/mol  logS: -1.34204  SlogP: 1.659  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15524  Sterimol/B1: 2.50053  Sterimol/B2: 2.76828  Sterimol/B3: 3.46087
  Sterimol/B4: 6.48803  Sterimol/L: 11.586 
 
 Surface and Volume Properties
  Accessible surface: 390.332  Positive charged surface: 208.37  Negative charged surface: 181.962  Volume: 183.375
  Hydrophobic surface: 160.009  Hydrophilic surface: 230.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.