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PUBCHEM-ZINC00376824

 MMsINC code: MMs02667291
Type: Neutral
Formula: C12H14ClN
SMILES:   Cl\C(=C\CN1Cc2c(C1)cccc2)\C
InChI:   InChI=1/C12H14ClN/c1-10(13)6-7-14-8-11-4-2-3-5-12(11)9-14/h2-6H,7-9H2,1H3/b10-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.704 g/mol  logS: -2.72274  SlogP: 3.7865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493219  Sterimol/B1: 2.73483  Sterimol/B2: 3.34158  Sterimol/B3: 4.35457
  Sterimol/B4: 4.71912  Sterimol/L: 13.7021 
 
 Surface and Volume Properties
  Accessible surface: 426.006  Positive charged surface: 255.335  Negative charged surface: 170.671  Volume: 211.375
  Hydrophobic surface: 398.412  Hydrophilic surface: 27.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02667292
PUBCHEM-ZINC00376824