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CHEMBLOCK-ZINC03117233

 MMsINC code: MMs00536831
Type: Neutral
Formula: C13H15ClN2O4
SMILES:   Clc1cc2OC(=O)N(c2cc1)COC(=O)NCCCC
InChI:   InChI=1/C13H15ClN2O4/c1-2-3-6-15-12(17)19-8-16-10-5-4-9(14)7-11(10)20-13(16)18/h4-5,7H,2-3,6,8H2,1H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.726 g/mol  logS: -3.78975  SlogP: 3.1426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633815  Sterimol/B1: 2.75527  Sterimol/B2: 3.36318  Sterimol/B3: 4.79986
  Sterimol/B4: 4.86774  Sterimol/L: 18.0662 
 
 Surface and Volume Properties
  Accessible surface: 526.366  Positive charged surface: 317.529  Negative charged surface: 208.837  Volume: 261.5
  Hydrophobic surface: 382.14  Hydrophilic surface: 144.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.