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PUBCHEM-ZINC06174775

 MMsINC code: MMs03580821
Type: Neutral
Formula: C20H22FNO4
SMILES:   Fc1cc(ccc1OC)C(N1CCCC1C(O)=O)c1cc(OC)ccc1
InChI:   InChI=1/C20H22FNO4/c1-25-15-6-3-5-13(11-15)19(22-10-4-7-17(22)20(23)24)14-8-9-18(26-2)16(21)12-14/h3,5-6,8-9,11-12,17,19H,4,7,10H2,1-2H3,(H,23,24)/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.397 g/mol  logS: -3.96819  SlogP: 3.5768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144465  Sterimol/B1: 2.24445  Sterimol/B2: 2.98197  Sterimol/B3: 5.09099
  Sterimol/B4: 9.6978  Sterimol/L: 15.0716 
 
 Surface and Volume Properties
  Accessible surface: 592.135  Positive charged surface: 431.324  Negative charged surface: 160.811  Volume: 336.5
  Hydrophobic surface: 507.834  Hydrophilic surface: 84.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03580822
PUBCHEM-ZINC06174775