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PUBCHEM-ZINC06066708

 MMsINC code: MMs03519600
Type: Neutral
Formula: C22H29FO3
SMILES:   FC12C(C3CCC(C(=O)C)C3(CC1O)C)CC(C1=CC(=O)C=CC12C)C
InChI:   InChI=1/C22H29FO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h7-8,10,12,15-16,18-19,26H,5-6,9,11H2,1-4H3/t12-,15+,16-,18-,19-,20+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.469 g/mol  logS: -4.2884  SlogP: 4.2283  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115156  Sterimol/B1: 2.4485  Sterimol/B2: 3.5604  Sterimol/B3: 3.583
  Sterimol/B4: 7.42037  Sterimol/L: 15.8321 
 
 Surface and Volume Properties
  Accessible surface: 543.927  Positive charged surface: 355.23  Negative charged surface: 188.697  Volume: 346.25
  Hydrophobic surface: 394.313  Hydrophilic surface: 149.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.