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IBS-ZINC02223304

 MMsINC code: MMs01807744
Type: Neutral
Formula: C16H19ClN2O4
SMILES:   Clc1cc2c(OC(=O)C=C2CN2CCN(CC2)CCO)cc1O
InChI:   InChI=1/C16H19ClN2O4/c17-13-8-12-11(7-16(22)23-15(12)9-14(13)21)10-19-3-1-18(2-4-19)5-6-20/h7-9,20-21H,1-6,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.791 g/mol  logS: -2.89501  SlogP: 0.9579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105068  Sterimol/B1: 3.30135  Sterimol/B2: 3.3675  Sterimol/B3: 3.9239
  Sterimol/B4: 8.1982  Sterimol/L: 15.5525 
 
 Surface and Volume Properties
  Accessible surface: 559.703  Positive charged surface: 372.886  Negative charged surface: 186.817  Volume: 301.75
  Hydrophobic surface: 391.666  Hydrophilic surface: 168.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01807745
IBS-ZINC02223304