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PUBCHEM-ZINC05212006

 MMsINC code: MMs03224478
Type: Neutral
Formula: C20H21NO3
SMILES:   O=C(\C=C\c1cc([N+](=O)[O-])ccc1)c1c(C)c(C)c(C)c(C)c1C
InChI:   InChI=1/C20H21NO3/c1-12-13(2)15(4)20(16(5)14(12)3)19(22)10-9-17-7-6-8-18(11-17)21(23)24/h6-11H,1-5H3/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -7.12334  SlogP: 5.033  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.088506  Sterimol/B1: 3.76807  Sterimol/B2: 4.59914  Sterimol/B3: 5.00587
  Sterimol/B4: 5.1672  Sterimol/L: 17.6259 
 
 Surface and Volume Properties
  Accessible surface: 582.463  Positive charged surface: 286.982  Negative charged surface: 295.481  Volume: 323
  Hydrophobic surface: 476.404  Hydrophilic surface: 106.059
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.