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PUBCHEM-ZINC06930912

 MMsINC code: MMs03905458
Type: Neutral
Formula: C22H29FO3
SMILES:   FC12C(C3CCC(C(=O)C)C3(CC1=O)C)CCC1=CC(=O)C(CC12C)C
InChI:   InChI=1/C22H29FO3/c1-12-10-21(4)14(9-18(12)25)5-6-17-16-8-7-15(13(2)24)20(16,3)11-19(26)22(17,21)23/h9,12,15-17H,5-8,10-11H2,1-4H3/t12-,15-,16-,17+,20+,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.469 g/mol  logS: -3.76686  SlogP: 4.6605  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130922  Sterimol/B1: 2.44274  Sterimol/B2: 3.51346  Sterimol/B3: 4.5873
  Sterimol/B4: 6.85189  Sterimol/L: 15.4753 
 
 Surface and Volume Properties
  Accessible surface: 545.577  Positive charged surface: 355.604  Negative charged surface: 189.973  Volume: 346.25
  Hydrophobic surface: 409.556  Hydrophilic surface: 136.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.