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NCID-ZINC01649611

 MMsINC code: MMs02289573
Type: Neutral
Formula: C20H16Cl2O2
SMILES:   Clc1cc(ccc1Cl)\C=C\1/CCC\C(=C\c2ccc(O)cc2)\C/1=O
InChI:   InChI=1/C20H16Cl2O2/c21-18-9-6-14(12-19(18)22)11-16-3-1-2-15(20(16)24)10-13-4-7-17(23)8-5-13/h4-12,23H,1-3H2/b15-10-,16-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.252 g/mol  logS: -6.02304  SlogP: 5.919  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135879  Sterimol/B1: 2.47784  Sterimol/B2: 2.5241  Sterimol/B3: 5.03543
  Sterimol/B4: 9.38083  Sterimol/L: 12.9264 
 
 Surface and Volume Properties
  Accessible surface: 538.857  Positive charged surface: 281.49  Negative charged surface: 257.367  Volume: 324.875
  Hydrophobic surface: 480.544  Hydrophilic surface: 58.313
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.