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MICROSOURCE-ZINC03872774

 MMsINC code: MMs02188187
Type: Neutral
Formula: C24H32ClFO5
SMILES:   ClCC(=O)C12OC(OC1CC1C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC12C)(C)C
InChI:   InChI=1/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17+,19+,21-,22-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.966 g/mol  logS: -4.66832  SlogP: 4.3092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.184013  Sterimol/B1: 2.27645  Sterimol/B2: 3.24461  Sterimol/B3: 5.51701
  Sterimol/B4: 8.58173  Sterimol/L: 14.886 
 
 Surface and Volume Properties
  Accessible surface: 611.133  Positive charged surface: 364.344  Negative charged surface: 246.789  Volume: 407.625
  Hydrophobic surface: 371.872  Hydrophilic surface: 239.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.