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NCID-ZINC01627240

 MMsINC code: MMs02273489
Type: Neutral
Formula: C9H11NO2
SMILES:   O=[N+]([O-])c1ccccc1CCC
InChI:   InChI=1/C9H11NO2/c1-2-5-8-6-3-4-7-9(8)10(11)12/h3-4,6-7H,2,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -3.36602  SlogP: 2.54727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764811  Sterimol/B1: 2.54259  Sterimol/B2: 3.1514  Sterimol/B3: 3.68777
  Sterimol/B4: 5.27248  Sterimol/L: 11.0801 
 
 Surface and Volume Properties
  Accessible surface: 354.576  Positive charged surface: 185.694  Negative charged surface: 168.882  Volume: 162.375
  Hydrophobic surface: 269.168  Hydrophilic surface: 85.408
 
 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.