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NCID-ZINC01731705

 MMsINC code: MMs02354499
Type: Neutral
Formula: C9H12FNO
SMILES:   Fc1cc(ccc1OC)CCN
InChI:   InChI=1/C9H12FNO/c1-12-9-3-2-7(4-5-11)6-8(9)10/h2-3,6H,4-5,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.199 g/mol  logS: -1.45663  SlogP: 1.33547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569746  Sterimol/B1: 2.44419  Sterimol/B2: 2.8375  Sterimol/B3: 3.11953
  Sterimol/B4: 4.88324  Sterimol/L: 13.0187 
 
 Surface and Volume Properties
  Accessible surface: 377.451  Positive charged surface: 268.469  Negative charged surface: 108.982  Volume: 166.625
  Hydrophobic surface: 300.71  Hydrophilic surface: 76.741
 
 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


MMs02354500
NCID-ZINC01731705