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ALFAAESAR-ZINC01726769

 MMsINC code: MMs00022085
Type: Neutral
Formula: C9H9NO3
SMILES:   O=C(CC)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C9H9NO3/c1-2-9(11)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.175 g/mol  logS: -2.68915  SlogP: 2.1875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187912  Sterimol/B1: 2.37515  Sterimol/B2: 2.37538  Sterimol/B3: 3.86488
  Sterimol/B4: 4.85113  Sterimol/L: 12.6661 
 
 Surface and Volume Properties
  Accessible surface: 365.42  Positive charged surface: 177.776  Negative charged surface: 187.643  Volume: 163
  Hydrophobic surface: 230.174  Hydrophilic surface: 135.246
 
 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.