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PUBCHEM-ZINC05917949

 MMsINC code: MMs03443164
Type: Neutral
Formula: C11H13NO4
SMILES:   O1CCOC1(CC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H13NO4/c1-2-11(15-7-8-16-11)9-3-5-10(6-4-9)12(13)14/h3-6H,2,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -3.16773  SlogP: 2.5159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190209  Sterimol/B1: 2.36455  Sterimol/B2: 3.15216  Sterimol/B3: 3.69778
  Sterimol/B4: 6.47917  Sterimol/L: 12.224 
 
 Surface and Volume Properties
  Accessible surface: 413.214  Positive charged surface: 250.441  Negative charged surface: 162.773  Volume: 205.125
  Hydrophobic surface: 302.142  Hydrophilic surface: 111.072
 
 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.