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ENAMINE-ZINC03452863

 MMsINC code: MMs01451851
Type: Neutral
Formula: C12H9Cl2NO3
SMILES:   Clc1cc(Cl)ccc1OC(=O)c1c(noc1C)C
InChI:   InChI=1/C12H9Cl2NO3/c1-6-11(7(2)18-15-6)12(16)17-10-4-3-8(13)5-9(10)14/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.114 g/mol  logS: -4.24065  SlogP: 3.81744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302597  Sterimol/B1: 2.07664  Sterimol/B2: 2.6697  Sterimol/B3: 3.08532
  Sterimol/B4: 7.40849  Sterimol/L: 14.0847 
 
 Surface and Volume Properties
  Accessible surface: 465.659  Positive charged surface: 171.297  Negative charged surface: 294.362  Volume: 236.75
  Hydrophobic surface: 409.13  Hydrophilic surface: 56.529
 
 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.