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PUBCHEM-ZINC02032367

 MMsINC code: MMs02859346
Type: Ionized
Formula: C14H6ClF3NO5-
SMILES:   Clc1cc(ccc1Oc1cc(C(=O)[O-])c([N+](=O)[O-])cc1)C(F)(F)F
InChI:   InChI=1/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.651 g/mol  logS: -5.97851  SlogP: 3.7343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108987  Sterimol/B1: 3.16155  Sterimol/B2: 3.22001  Sterimol/B3: 4.47818
  Sterimol/B4: 5.84495  Sterimol/L: 14.7522 
 
 Surface and Volume Properties
  Accessible surface: 518.101  Positive charged surface: 130.62  Negative charged surface: 387.481  Volume: 263
  Hydrophobic surface: 260.82  Hydrophilic surface: 257.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02859345
PUBCHEM-ZINC02032367