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FDA-ZINC00001115

 MMsINC code: MMs01724849
Type: Neutral
Formula: C14H19Cl2NO2
SMILES:   ClCCN(CCCl)c1ccc(cc1)CCCC(O)=O
InChI:   InChI=1/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.217 g/mol  logS: -3.27086  SlogP: 3.37787  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0690549  Sterimol/B1: 3.40924  Sterimol/B2: 3.66197  Sterimol/B3: 3.89764
  Sterimol/B4: 7.28362  Sterimol/L: 16.0401 
 
 Surface and Volume Properties
  Accessible surface: 554.655  Positive charged surface: 299.01  Negative charged surface: 255.645  Volume: 281.875
  Hydrophobic surface: 300.776  Hydrophilic surface: 253.879
 
 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


MMs01724850
FDA-ZINC00001115