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PUBCHEM-ZINC00336267

 MMsINC code: MMs02657834
Type: Neutral
Formula: C9H11NO2
SMILES:   O1N(OCCC1)c1ccccc1
InChI:   InChI=1/C9H11NO2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6H,4,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.75351  SlogP: 1.7599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849051  Sterimol/B1: 3.1227  Sterimol/B2: 3.38295  Sterimol/B3: 3.4946
  Sterimol/B4: 3.889  Sterimol/L: 11.8841 
 
 Surface and Volume Properties
  Accessible surface: 367.329  Positive charged surface: 249.23  Negative charged surface: 118.099  Volume: 163.5
  Hydrophobic surface: 351.991  Hydrophilic surface: 15.338
 
 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.