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PUBCHEM-ZINC02016800

 MMsINC code: MMs02852701
Type: Neutral
Formula: C14H19Cl2NO2
SMILES:   ClCCN(CCCl)c1cc(ccc1C(C)C)C(O)=O
InChI:   InChI=1/C14H19Cl2NO2/c1-10(2)12-4-3-11(14(18)19)9-13(12)17(7-5-15)8-6-16/h3-4,9-10H,5-8H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.217 g/mol  logS: -4.00316  SlogP: 3.7922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.502176  Sterimol/B1: 2.42202  Sterimol/B2: 4.80004  Sterimol/B3: 6.87726
  Sterimol/B4: 6.9797  Sterimol/L: 11.717 
 
 Surface and Volume Properties
  Accessible surface: 514.254  Positive charged surface: 258.925  Negative charged surface: 255.329  Volume: 283.875
  Hydrophobic surface: 228.113  Hydrophilic surface: 286.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02852702
PUBCHEM-ZINC02016800