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PUBCHEM-ZINC02138380

 MMsINC code: MMs02875849
Type: Neutral
Formula: C18H14ClNO5
SMILES:   Clc1ccc(cc1C(OCC)=O)-c1oc(cc1)\C=C\1/C(NOC/1=O)=C
InChI:   InChI=1/C18H14ClNO5/c1-3-23-17(21)14-8-11(4-6-15(14)19)16-7-5-12(24-16)9-13-10(2)20-25-18(13)22/h4-9,20H,2-3H2,1H3/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.765 g/mol  logS: -6.27991  SlogP: 3.7352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0649119  Sterimol/B1: 2.32238  Sterimol/B2: 2.51278  Sterimol/B3: 4.28198
  Sterimol/B4: 9.64797  Sterimol/L: 14.3483 
 
 Surface and Volume Properties
  Accessible surface: 590.601  Positive charged surface: 317.521  Negative charged surface: 273.08  Volume: 313.375
  Hydrophobic surface: 420.841  Hydrophilic surface: 169.76
 
 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.