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NANOSIN-ZINC01510896

 MMsINC code: MMs02196784
Type: Neutral
Formula: C11H13NO3
SMILES:   O=C(C)c1c(C)c([N+](=O)[O-])c(cc1C)C
InChI:   InChI=1/C11H13NO3/c1-6-5-7(2)11(12(14)15)8(3)10(6)9(4)13/h5H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.229 g/mol  logS: -3.28224  SlogP: 2.72266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994693  Sterimol/B1: 2.37521  Sterimol/B2: 3.05728  Sterimol/B3: 3.25833
  Sterimol/B4: 6.95004  Sterimol/L: 10.7839 
 
 Surface and Volume Properties
  Accessible surface: 401.704  Positive charged surface: 194.307  Negative charged surface: 207.397  Volume: 199.125
  Hydrophobic surface: 302.191  Hydrophilic surface: 99.513
 
 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.