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PUBCHEM-ZINC02521493

 MMsINC code: MMs02892832
Type: Neutral
Formula: C15H9ClF3NO5
SMILES:   Clc1cc(ccc1Oc1cc(C(OC)=O)c([N+](=O)[O-])cc1)C(F)(F)F
InChI:   InChI=1/C15H9ClF3NO5/c1-24-14(21)10-7-9(3-4-12(10)20(22)23)25-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.686 g/mol  logS: -6.13039  SlogP: 5.1574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103734  Sterimol/B1: 2.4187  Sterimol/B2: 3.88313  Sterimol/B3: 4.52513
  Sterimol/B4: 8.04948  Sterimol/L: 14.1266 
 
 Surface and Volume Properties
  Accessible surface: 554.858  Positive charged surface: 215.756  Negative charged surface: 339.102  Volume: 283.125
  Hydrophobic surface: 352.949  Hydrophilic surface: 201.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.