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NANOSIN-ZINC01505279

 MMsINC code: MMs02194816
Type: Neutral
Formula: C11H13NO3
SMILES:   O=C(CCC)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C11H13NO3/c1-3-4-11(13)9-6-5-8(2)10(7-9)12(14)15/h5-7H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.229 g/mol  logS: -3.36484  SlogP: 2.88602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224934  Sterimol/B1: 2.40389  Sterimol/B2: 2.47418  Sterimol/B3: 3.61932
  Sterimol/B4: 5.01478  Sterimol/L: 13.7588 
 
 Surface and Volume Properties
  Accessible surface: 419.425  Positive charged surface: 228.846  Negative charged surface: 190.58  Volume: 200.125
  Hydrophobic surface: 292.277  Hydrophilic surface: 127.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.