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NIH-ZINC04212854

 MMsINC code: MMs02533657
Type: Neutral
Formula: C22H29FO4
SMILES:   FC12C(C3CC(C)C(C(=O)CO)C3(CC1O)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,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)=182.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.468 g/mol  logS: -4.0785  SlogP: 3.2007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134849  Sterimol/B1: 2.3806  Sterimol/B2: 2.52757  Sterimol/B3: 4.75185
  Sterimol/B4: 7.18915  Sterimol/L: 15.4831 
 
 Surface and Volume Properties
  Accessible surface: 559.974  Positive charged surface: 362.038  Negative charged surface: 197.936  Volume: 353
  Hydrophobic surface: 350.983  Hydrophilic surface: 208.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.