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APOLLO-ZINC02523066

 MMsINC code: MMs00052612
Type: Neutral
Formula: C7H3F2NO4
SMILES:   Fc1cc(F)cc(C(O)=O)c1[N+](=O)[O-]
InChI:   InChI=1/C7H3F2NO4/c8-3-1-4(7(11)12)6(10(13)14)5(9)2-3/h1-2H,(H,11,12)

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Potential Energy
Epot(MMFF94)=21.3406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.1 g/mol  logS: -2.73447  SlogP: 1.5712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034479  Sterimol/B1: 2.50142  Sterimol/B2: 2.86446  Sterimol/B3: 2.86565
  Sterimol/B4: 5.95007  Sterimol/L: 9.6601 
 
 Surface and Volume Properties
  Accessible surface: 329.201  Positive charged surface: 115.776  Negative charged surface: 213.424  Volume: 139.75
  Hydrophobic surface: 171.383  Hydrophilic surface: 157.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00052613
APOLLO-ZINC02523066