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COMGENEX-ZINC06771549

 MMsINC code: MMs01204496
Type: Neutral
Formula: C20H28FNO5
SMILES:   Fc1ccc(cc1)COC1(CC(OCC=C)C(O)C(O)C1)C(=O)NC(C)C
InChI:   InChI=1/C20H28FNO5/c1-4-9-26-17-11-20(10-16(23)18(17)24,19(25)22-13(2)3)27-12-14-5-7-15(21)8-6-14/h4-8,13,16-18,23-24H,1,9-12H2,2-3H3,(H,22,25)/t16-,17+,18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.444 g/mol  logS: -3.40922  SlogP: 1.9589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186362  Sterimol/B1: 2.43305  Sterimol/B2: 4.60404  Sterimol/B3: 4.66147
  Sterimol/B4: 9.16584  Sterimol/L: 17.1754 
 
 Surface and Volume Properties
  Accessible surface: 648.002  Positive charged surface: 398.278  Negative charged surface: 249.723  Volume: 364.375
  Hydrophobic surface: 440.613  Hydrophilic surface: 207.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.