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PUBCHEM-ZINC01997835

 MMsINC code: MMs02840437
Type: Neutral
Formula: C11H16FNO
SMILES:   Fc1cc(ccc1)C(O)CNCCC
InChI:   InChI=1/C11H16FNO/c1-2-6-13-8-11(14)9-4-3-5-10(12)7-9/h3-5,7,11,13-14H,2,6,8H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.253 g/mol  logS: -1.7468  SlogP: 1.9542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719131  Sterimol/B1: 2.23311  Sterimol/B2: 3.73382  Sterimol/B3: 3.74064
  Sterimol/B4: 4.50204  Sterimol/L: 14.7085 
 
 Surface and Volume Properties
  Accessible surface: 433.785  Positive charged surface: 280.742  Negative charged surface: 153.043  Volume: 203
  Hydrophobic surface: 353.867  Hydrophilic surface: 79.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02840438
PUBCHEM-ZINC01997835