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ENAMINE-ZINC05861322

 MMsINC code: MMs01643104
Type: Neutral
Formula: C13H11Cl2NO3
SMILES:   Clc1cccc(Cl)c1C(OCc1c(noc1C)C)=O
InChI:   InChI=1/C13H11Cl2NO3/c1-7-9(8(2)19-16-7)6-18-13(17)12-10(14)4-3-5-11(12)15/h3-5H,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.141 g/mol  logS: -4.27622  SlogP: 4.22164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833401  Sterimol/B1: 2.21617  Sterimol/B2: 3.03187  Sterimol/B3: 4.33094
  Sterimol/B4: 7.30318  Sterimol/L: 13.29 
 
 Surface and Volume Properties
  Accessible surface: 488.255  Positive charged surface: 202.225  Negative charged surface: 286.03  Volume: 253.25
  Hydrophobic surface: 427.738  Hydrophilic surface: 60.517
 
 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.