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PUBCHEM-ZINC05735953

 MMsINC code: MMs03365852
Type: Neutral
Formula: C22H28ClFO4
SMILES:   ClC12C(C3CC(C)C(C(=O)CO)C3(CC1O)C)CC(F)C1=CC(=O)C=CC12C
InChI:   InChI=1/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18-,19+,20+,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.913 g/mol  logS: -4.64841  SlogP: 3.8379  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163445  Sterimol/B1: 2.89814  Sterimol/B2: 3.11608  Sterimol/B3: 5.18318
  Sterimol/B4: 6.71032  Sterimol/L: 15.2879 
 
 Surface and Volume Properties
  Accessible surface: 566.454  Positive charged surface: 347.482  Negative charged surface: 218.972  Volume: 367.375
  Hydrophobic surface: 310.341  Hydrophilic surface: 256.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.