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PUBCHEM-ZINC00597211

 MMsINC code: MMs02711256
Type: Neutral
Formula: C27H26FNO3
SMILES:   Fc1ccc(cc1)-c1cc(nc(C(C)C)c1\C=C\C1OC(=O)CC(O)C1)-c1ccccc1
InChI:   InChI=1/C27H26FNO3/c1-17(2)27-23(13-12-22-14-21(30)15-26(31)32-22)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19/h3-13,16-17,21-22,30H,14-15H2,1-2H3/b13-12+/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.507 g/mol  logS: -6.87775  SlogP: 5.7578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690411  Sterimol/B1: 2.39847  Sterimol/B2: 2.61468  Sterimol/B3: 5.18232
  Sterimol/B4: 10.2076  Sterimol/L: 18.469 
 
 Surface and Volume Properties
  Accessible surface: 702.828  Positive charged surface: 409.246  Negative charged surface: 284.664  Volume: 421.25
  Hydrophobic surface: 564.878  Hydrophilic surface: 137.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.