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ENAMINE-ZINC07005396

 MMsINC code: MMs01719132
Type: Neutral
Formula: C12H11FN2O4
SMILES:   Fc1cc(OCc2c(noc2C)C)c([N+](=O)[O-])cc1
InChI:   InChI=1/C12H11FN2O4/c1-7-10(8(2)19-14-7)6-18-12-5-9(13)3-4-11(12)15(16)17/h3-5H,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.228 g/mol  logS: -3.5615  SlogP: 3.18414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228055  Sterimol/B1: 2.08483  Sterimol/B2: 4.31601  Sterimol/B3: 5.24015
  Sterimol/B4: 7.16866  Sterimol/L: 12.7726 
 
 Surface and Volume Properties
  Accessible surface: 456.63  Positive charged surface: 206.252  Negative charged surface: 250.378  Volume: 225.125
  Hydrophobic surface: 354.648  Hydrophilic surface: 101.982
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.