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PUBCHEM-ZINC06202683

 MMsINC code: MMs03610276
Type: Neutral
Formula: C22H29FO4
SMILES:   FC12C(C3CCC(O)(C(=O)C)C3(CC1O)C)C=C(C1=CC(=O)CCC12C)C
InChI:   InChI=1/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h9-10,15,17-18,26-27H,5-8,11H2,1-4H3/t15-,17+,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)=158.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.468 g/mol  logS: -2.88436  SlogP: 3.4873  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128417  Sterimol/B1: 2.28476  Sterimol/B2: 3.79952  Sterimol/B3: 4.19755
  Sterimol/B4: 7.49784  Sterimol/L: 15.471 
 
 Surface and Volume Properties
  Accessible surface: 546.35  Positive charged surface: 358.241  Negative charged surface: 188.11  Volume: 353.625
  Hydrophobic surface: 393.926  Hydrophilic surface: 152.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.