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NCID-ZINC01583286

 MMsINC code: MMs02240164
Type: Neutral
Formula: C9H9NO5
SMILES:   O1c2c(cc([N+](=O)[O-])c(O)c2C)COC1
InChI:   InChI=1/C9H9NO5/c1-5-8(11)7(10(12)13)2-6-3-14-4-15-9(5)6/h2,11H,3-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.173 g/mol  logS: -1.99455  SlogP: 1.74172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449728  Sterimol/B1: 1.969  Sterimol/B2: 2.43577  Sterimol/B3: 2.62513
  Sterimol/B4: 7.40559  Sterimol/L: 11.2083 
 
 Surface and Volume Properties
  Accessible surface: 373.212  Positive charged surface: 226.683  Negative charged surface: 146.529  Volume: 174
  Hydrophobic surface: 206.952  Hydrophilic surface: 166.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.