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ENAMINE-ZINC03271409

 MMsINC code: MMs01342797
Type: Neutral
Formula: C27H19ClFNO4
SMILES:   Clc1cccc(F)c1C=1C(=O)c2c(OC=1C)cc(OCC(=O)c1c3c([nH]c1C)cccc3
)cc2
InChI:   InChI=1/C27H19ClFNO4/c1-14-24(17-6-3-4-9-21(17)30-14)22(31)13-33-16-10-11-18-23(12-16)34-15(2)25(27(18)32)26-19(28)7-5-8-20(26)29/h3-12,30H,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.903 g/mol  logS: -8.34763  SlogP: 6.53682  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0465786  Sterimol/B1: 2.1516  Sterimol/B2: 2.88912  Sterimol/B3: 4.98457
  Sterimol/B4: 8.22795  Sterimol/L: 21.6611 
 
 Surface and Volume Properties
  Accessible surface: 735.645  Positive charged surface: 354.339  Negative charged surface: 376.833  Volume: 425.5
  Hydrophobic surface: 643.261  Hydrophilic surface: 92.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.