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APOLLO-ZINC03898945

 MMsINC code: MMs00056609
Type: Neutral
Formula: C15H13Cl2N
SMILES:   ClC(Cn1c2c(c3c1cccc3)cccc2)CCl
InChI:   InChI=1/C15H13Cl2N/c16-9-11(17)10-18-14-7-3-1-5-12(14)13-6-2-4-8-15(13)18/h1-8,11H,9-10H2/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.182 g/mol  logS: -4.94603  SlogP: 5.327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0684242  Sterimol/B1: 2.89606  Sterimol/B2: 2.99346  Sterimol/B3: 3.6406
  Sterimol/B4: 9.03382  Sterimol/L: 12.3232 
 
 Surface and Volume Properties
  Accessible surface: 474.126  Positive charged surface: 216.143  Negative charged surface: 247.127  Volume: 257.625
  Hydrophobic surface: 369.196  Hydrophilic surface: 104.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.