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CHEMBRIDGE-ZINC02178113

 MMsINC code: MMs00703519
Type: Neutral
Formula: C12H17ClFNO
SMILES:   Clc1cccc(F)c1CNCCCOCC
InChI:   InChI=1/C12H17ClFNO/c1-2-16-8-4-7-15-9-10-11(13)5-3-6-12(10)14/h3,5-6,15H,2,4,7-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.725 g/mol  logS: -2.82627  SlogP: 3.2617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541968  Sterimol/B1: 2.10132  Sterimol/B2: 3.88825  Sterimol/B3: 4.28308
  Sterimol/B4: 4.72232  Sterimol/L: 16.9257 
 
 Surface and Volume Properties
  Accessible surface: 498.503  Positive charged surface: 316.578  Negative charged surface: 181.925  Volume: 237.5
  Hydrophobic surface: 450.64  Hydrophilic surface: 47.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00703520
CHEMBRIDGE-ZINC02178113