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OAKWOOD-ZINC04255991

 MMsINC code: MMs02550459
Type: Neutral
Formula: C11H13FN2O3
SMILES:   Fc1cc([N+](=O)[O-])ccc1NCC1OCCC1
InChI:   InChI=1/C11H13FN2O3/c12-10-6-8(14(15)16)3-4-11(10)13-7-9-2-1-5-17-9/h3-4,6,9,13H,1-2,5,7H2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.234 g/mol  logS: -2.96157  SlogP: 2.3248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326843  Sterimol/B1: 2.50179  Sterimol/B2: 3.01288  Sterimol/B3: 3.14734
  Sterimol/B4: 5.37866  Sterimol/L: 15.1246 
 
 Surface and Volume Properties
  Accessible surface: 447.094  Positive charged surface: 260.882  Negative charged surface: 186.212  Volume: 213.75
  Hydrophobic surface: 338.999  Hydrophilic surface: 108.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.