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PUBCHEM-ZINC05648612

 MMsINC code: MMs03335080
Type: Neutral
Formula: C11H15NO3
SMILES:   O(C(CCC)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H15NO3/c1-3-4-9(2)15-11-7-5-10(6-8-11)12(13)14/h5-9H,3-4H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -3.5969  SlogP: 3.1622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902319  Sterimol/B1: 2.43528  Sterimol/B2: 2.70685  Sterimol/B3: 3.81677
  Sterimol/B4: 5.79899  Sterimol/L: 13.9331 
 
 Surface and Volume Properties
  Accessible surface: 436.6  Positive charged surface: 246.213  Negative charged surface: 190.388  Volume: 206.125
  Hydrophobic surface: 308.363  Hydrophilic surface: 128.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.