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PUBCHEM-ZINC02510325

 MMsINC code: MMs02890947
Type: Neutral
Formula: C9H12FN
SMILES:   Fc1ccccc1CNCC
InChI:   InChI=1/C9H12FN/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,11H,2,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.2 g/mol  logS: -1.74757  SlogP: 2.2016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084599  Sterimol/B1: 2.39833  Sterimol/B2: 3.55514  Sterimol/B3: 3.98858
  Sterimol/B4: 4.1093  Sterimol/L: 12.297 
 
 Surface and Volume Properties
  Accessible surface: 359.336  Positive charged surface: 232.928  Negative charged surface: 126.408  Volume: 160
  Hydrophobic surface: 316.568  Hydrophilic surface: 42.768
 
 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


MMs02890948
PUBCHEM-ZINC02510325