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ENAMINE-ZINC03283152

 MMsINC code: MMs01349148
Type: Neutral
Formula: C24H27F2NO4
SMILES:   FC(F)Oc1ccc(-n2c(C)c(cc2C)C(=O)COC(=O)CC2C3CC(C2)CC3)cc1
InChI:   InChI=1/C24H27F2NO4/c1-14-9-21(15(2)27(14)19-5-7-20(8-6-19)31-24(25)26)22(28)13-30-23(29)12-18-11-16-3-4-17(18)10-16/h5-9,16-18,24H,3-4,10-13H2,1-2H3/t16-,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.479 g/mol  logS: -6.11645  SlogP: 5.66764  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0302406  Sterimol/B1: 2.07989  Sterimol/B2: 3.09082  Sterimol/B3: 4.10664
  Sterimol/B4: 7.19909  Sterimol/L: 22.848 
 
 Surface and Volume Properties
  Accessible surface: 716.202  Positive charged surface: 453.549  Negative charged surface: 262.653  Volume: 401.25
  Hydrophobic surface: 557.203  Hydrophilic surface: 158.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.