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OAKWOOD-ZINC02554057

 MMsINC code: MMs02545961
Type: Neutral
Formula: C14H15ClN2O3
SMILES:   Clc1c(cc(OCc2oc(cc2)C(=O)NN)cc1C)C
InChI:   InChI=1/C14H15ClN2O3/c1-8-5-11(6-9(2)13(8)15)19-7-10-3-4-12(20-10)14(18)17-16/h3-6H,7,16H2,1-2H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.738 g/mol  logS: -4.39493  SlogP: 2.99874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916231  Sterimol/B1: 2.13351  Sterimol/B2: 4.24124  Sterimol/B3: 4.26505
  Sterimol/B4: 6.94456  Sterimol/L: 16.6781 
 
 Surface and Volume Properties
  Accessible surface: 541.184  Positive charged surface: 306.115  Negative charged surface: 235.069  Volume: 265.5
  Hydrophobic surface: 385.993  Hydrophilic surface: 155.191
 
 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: no related molecules available.