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ALFAAESAR-ZINC02506774

 MMsINC code: MMs00023207
Type: Neutral
Formula: C5H9F2N
SMILES:   FC1(F)CCCNC1
InChI:   InChI=1/C5H9F2N/c6-5(7)2-1-3-8-4-5/h8H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.13 g/mol  logS: -0.6132  SlogP: 1.425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322905  Sterimol/B1: 2.87939  Sterimol/B2: 2.88822  Sterimol/B3: 3.1412
  Sterimol/B4: 4.60835  Sterimol/L: 7.93322 
 
 Surface and Volume Properties
  Accessible surface: 274.11  Positive charged surface: 188.603  Negative charged surface: 85.5074  Volume: 107
  Hydrophobic surface: 178.985  Hydrophilic surface: 95.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00023208
ALFAAESAR-ZINC02506774