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PUBCHEM-ZINC05647536

 MMsINC code: MMs03334363
Type: Neutral
Formula: C10H13NO2
SMILES:   O=[N+]([O-])c1ccccc1CCCC
InChI:   InChI=1/C10H13NO2/c1-2-3-6-9-7-4-5-8-10(9)11(12)13/h4-5,7-8H,2-3,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -3.88124  SlogP: 2.93737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941945  Sterimol/B1: 2.23273  Sterimol/B2: 3.88834  Sterimol/B3: 4.01208
  Sterimol/B4: 5.06964  Sterimol/L: 12.4025 
 
 Surface and Volume Properties
  Accessible surface: 385.251  Positive charged surface: 214.7  Negative charged surface: 170.552  Volume: 181.125
  Hydrophobic surface: 300.394  Hydrophilic surface: 84.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.