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PUBCHEM-ZINC05997507

 MMsINC code: MMs03481502
Type: Neutral
Formula: C15H9ClF3NO5
SMILES:   Clc1ccc(cc1Oc1cc(C(OC)=O)c([N+](=O)[O-])cc1)C(F)(F)F
InChI:   InChI=1/C15H9ClF3NO5/c1-24-14(21)10-7-9(3-5-12(10)20(22)23)25-13-6-8(15(17,18)19)2-4-11(13)16/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.597 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: 0.170853  Sterimol/B1: 2.47178  Sterimol/B2: 4.05292  Sterimol/B3: 5.37825
  Sterimol/B4: 7.71902  Sterimol/L: 13.2472 
 
 Surface and Volume Properties
  Accessible surface: 549.714  Positive charged surface: 215.704  Negative charged surface: 334.011  Volume: 283.75
  Hydrophobic surface: 352.901  Hydrophilic surface: 196.813
 
 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.