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CHEMBLOCK-ZINC04689641

 MMsINC code: MMs00569476
Type: Ionized
Formula: C20H19F3NO4-
SMILES:   FC(F)(F)Oc1ccc(NC(=O)C(Cc2cc(cc(c2)C)C)CC(=O)[O-])cc1
InChI:   InChI=1/C20H20F3NO4/c1-12-7-13(2)9-14(8-12)10-15(11-18(25)26)19(27)24-16-3-5-17(6-4-16)28-20(21,22)23/h3-9,15H,10-11H2,1-2H3,(H,24,27)(H,25,26)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.369 g/mol  logS: -5.4482  SlogP: 3.55931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422699  Sterimol/B1: 2.10958  Sterimol/B2: 3.05151  Sterimol/B3: 5.00752
  Sterimol/B4: 7.30154  Sterimol/L: 18.8511 
 
 Surface and Volume Properties
  Accessible surface: 630.424  Positive charged surface: 300.927  Negative charged surface: 329.497  Volume: 346.5
  Hydrophobic surface: 422.292  Hydrophilic surface: 208.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00569475
CHEMBLOCK-ZINC04689641