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NCID-ZINC01656997

MMsINC code: MMs02295210

Type: Neutral
Formula: C16H15Cl3O
SMILES:   ClC(Cl)(Cl)C(O)c1ccccc1Cc1cc(ccc1)C
InChI:   InChI=1/C16H15Cl3O/c1-11-5-4-6-12(9-11)10-13-7-2-3-8-14(13)15(20)16(17,18)19/h2-9,15,20H,10H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.654 g/mol  logS: -6.15396  SlogP: 5.50479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142261  Sterimol/B1: 3.19778  Sterimol/B2: 4.59796  Sterimol/B3: 4.65912
  Sterimol/B4: 6.21023  Sterimol/L: 13.5818 
 
 Surface and Volume Properties
  Accessible surface: 511.119  Positive charged surface: 205.842  Negative charged surface: 305.277  Volume: 289.5
  Hydrophobic surface: 335.579  Hydrophilic surface: 175.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.