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NCID-ZINC04758434

MMsINC code: MMs02400715

Type: Neutral
Formula: C21H29FO4
SMILES:   FC1C2=CC(=O)CCC2(C2C(C3CCC(O)(C(=O)C)C3(CC2O)C)C1)C
InChI:   InChI=1/C21H29FO4/c1-11(23)21(26)7-5-14-13-9-16(22)15-8-12(24)4-6-19(15,2)18(13)17(25)10-20(14,21)3/h8,13-14,16-18,25-26H,4-7,9-10H2,1-3H3/t13-,14-,16-,17-,18+,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=159.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.457 g/mol  logS: -2.95954  SlogP: 3.1771  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129216  Sterimol/B1: 2.22027  Sterimol/B2: 3.63929  Sterimol/B3: 3.64401
  Sterimol/B4: 6.50894  Sterimol/L: 14.8692 
 
 Surface and Volume Properties
  Accessible surface: 529.27  Positive charged surface: 338.934  Negative charged surface: 190.336  Volume: 340.75
  Hydrophobic surface: 351.755  Hydrophilic surface: 177.515
 
 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.