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NCID-ZINC01651689

 MMsINC code: MMs02291008
Type: Neutral
Formula: C14H15NO3
SMILES:   O=C/1CCCCC\C\1=C/c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H15NO3/c16-14-8-3-1-2-6-12(14)9-11-5-4-7-13(10-11)15(17)18/h4-5,7,9-10H,1-3,6,8H2/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.278 g/mol  logS: -4.14032  SlogP: 3.5114  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0509146  Sterimol/B1: 2.54272  Sterimol/B2: 2.55254  Sterimol/B3: 3.66669
  Sterimol/B4: 6.19373  Sterimol/L: 14.3375 
 
 Surface and Volume Properties
  Accessible surface: 443.461  Positive charged surface: 227.69  Negative charged surface: 215.771  Volume: 231.5
  Hydrophobic surface: 326.13  Hydrophilic surface: 117.331
 
 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.