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PUBCHEM-ZINC00258094

 MMsINC code: MMs02646876
Type: Neutral
Formula: C12H12ClNO4
SMILES:   Clc1cc2OC(=O)N(c2cc1)COC(=O)CCC
InChI:   InChI=1/C12H12ClNO4/c1-2-3-11(15)17-7-14-9-5-4-8(13)6-10(9)18-12(14)16/h4-6H,2-3,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.684 g/mol  logS: -3.62868  SlogP: 2.9596  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0779731  Sterimol/B1: 2.61154  Sterimol/B2: 3.48996  Sterimol/B3: 4.33983
  Sterimol/B4: 4.5035  Sterimol/L: 15.9305 
 
 Surface and Volume Properties
  Accessible surface: 470.615  Positive charged surface: 267.022  Negative charged surface: 203.593  Volume: 232.5
  Hydrophobic surface: 354.95  Hydrophilic surface: 115.665
 
 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.