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ENAMINE-ZINC02624205

 MMsINC code: MMs01257465
Type: Neutral
Formula: C11H13ClN2O3
SMILES:   Clc1ccc(nc1)NC(=O)COC(=O)CCC
InChI:   InChI=1/C11H13ClN2O3/c1-2-3-11(16)17-7-10(15)14-9-5-4-8(12)6-13-9/h4-6H,2-3,7H2,1H3,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.689 g/mol  logS: -2.5069  SlogP: 2.0168  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0110227  Sterimol/B1: 2.39397  Sterimol/B2: 2.45138  Sterimol/B3: 3.55557
  Sterimol/B4: 4.29575  Sterimol/L: 18.0264 
 
 Surface and Volume Properties
  Accessible surface: 495.544  Positive charged surface: 307.697  Negative charged surface: 187.847  Volume: 229
  Hydrophobic surface: 368.542  Hydrophilic surface: 127.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.