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PUBCHEM-ZINC00384436

 MMsINC code: MMs02669004
Type: Neutral
Formula: C9H11NO5
SMILES:   O(C)c1c(OC)c(OC)ccc1[N+](=O)[O-]
InChI:   InChI=1/C9H11NO5/c1-13-7-5-4-6(10(11)12)8(14-2)9(7)15-3/h4-5H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.189 g/mol  logS: -2.32625  SlogP: 1.6206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112245  Sterimol/B1: 2.72354  Sterimol/B2: 3.51255  Sterimol/B3: 4.84826
  Sterimol/B4: 5.5995  Sterimol/L: 11.3638 
 
 Surface and Volume Properties
  Accessible surface: 398.558  Positive charged surface: 284.707  Negative charged surface: 113.851  Volume: 188.375
  Hydrophobic surface: 311.839  Hydrophilic surface: 86.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.