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NCID-ZINC04744091

 MMsINC code: MMs02399788
Type: Neutral
Formula: C24H31FO6
SMILES:   FC12C(C3CCC(O)(C(=O)COC(=O)C)C3(CC1O)C)CC(C1=CC(=O)C=CC12C)C
InChI:   InChI=1/C24H31FO6/c1-13-9-18-16-6-8-23(30,20(29)12-31-14(2)26)22(16,4)11-19(28)24(18,25)21(3)7-5-15(27)10-17(13)21/h5,7,10,13,16,18-19,28,30H,6,8-9,11-12H2,1-4H3/t13-,16-,18-,19-,21-,22-,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.504 g/mol  logS: -4.11065  SlogP: 2.8864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0917435  Sterimol/B1: 2.99244  Sterimol/B2: 3.1636  Sterimol/B3: 4.65683
  Sterimol/B4: 7.2554  Sterimol/L: 18.242 
 
 Surface and Volume Properties
  Accessible surface: 629.786  Positive charged surface: 395.713  Negative charged surface: 234.073  Volume: 394.5
  Hydrophobic surface: 396.869  Hydrophilic surface: 232.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.