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PUBCHEM-ZINC02040773

MMsINC code: MMs02862846

Type: Neutral
Formula: C10H14FNO
SMILES:   Fc1cc(ccc1)C(O)CNCC
InChI:   InChI=1/C10H14FNO/c1-2-12-7-10(13)8-4-3-5-9(11)6-8/h3-6,10,12-13H,2,7H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.6263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.226 g/mol  logS: -1.54503  SlogP: 1.5641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762384  Sterimol/B1: 2.79053  Sterimol/B2: 3.64905  Sterimol/B3: 3.81218
  Sterimol/B4: 3.81473  Sterimol/L: 13.451 
 
 Surface and Volume Properties
  Accessible surface: 406.042  Positive charged surface: 258.296  Negative charged surface: 147.747  Volume: 184.25
  Hydrophobic surface: 324.767  Hydrophilic surface: 81.275
 
 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


MMs02862847
PUBCHEM-ZINC02040773