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NCID-ZINC01734625

MMsINC code: MMs02356918

Type: Neutral
Formula: C15H12Cl2O2
SMILES:   ClC(C(Cl)c1ccccc1)(C(O)=O)c1ccccc1
InChI:   InChI=1/C15H12Cl2O2/c16-13(11-7-3-1-4-8-11)15(17,14(18)19)12-9-5-2-6-10-12/h1-10,13H,(H,18,19)/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.165 g/mol  logS: -4.65274  SlogP: 4.5924  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0504875  Sterimol/B1: 3.86958  Sterimol/B2: 3.9724  Sterimol/B3: 4.29566
  Sterimol/B4: 4.82502  Sterimol/L: 14.2428 
 
 Surface and Volume Properties
  Accessible surface: 469.968  Positive charged surface: 205.769  Negative charged surface: 264.198  Volume: 258.125
  Hydrophobic surface: 324.576  Hydrophilic surface: 145.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02356919
NCID-ZINC01734625