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PUBCHEM-ZINC06174776

 MMsINC code: MMs03580823
Type: Neutral
Formula: C20H22FNO3
SMILES:   Fc1ccc(cc1)C(N1CCCCC1C(O)=O)c1cc(OC)ccc1
InChI:   InChI=1/C20H22FNO3/c1-25-17-6-4-5-15(13-17)19(14-8-10-16(21)11-9-14)22-12-3-2-7-18(22)20(23)24/h4-6,8-11,13,18-19H,2-3,7,12H2,1H3,(H,23,24)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.398 g/mol  logS: -4.11958  SlogP: 3.9583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174701  Sterimol/B1: 3.19732  Sterimol/B2: 4.87907  Sterimol/B3: 5.29817
  Sterimol/B4: 7.13896  Sterimol/L: 14.0699 
 
 Surface and Volume Properties
  Accessible surface: 560.071  Positive charged surface: 379.08  Negative charged surface: 180.991  Volume: 322.5
  Hydrophobic surface: 490.004  Hydrophilic surface: 70.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.