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ALFAAESAR-ZINC02003944

 MMsINC code: MMs00022317
Type: Neutral
Formula: C9H9NO3
SMILES:   OC\C=C\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H9NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-6,11H,7H2/b2-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.175 g/mol  logS: -2.45195  SlogP: 1.6003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129971  Sterimol/B1: 2.48579  Sterimol/B2: 2.51067  Sterimol/B3: 2.69246
  Sterimol/B4: 5.14492  Sterimol/L: 13.5339 
 
 Surface and Volume Properties
  Accessible surface: 375.876  Positive charged surface: 183.868  Negative charged surface: 192.008  Volume: 164.375
  Hydrophobic surface: 214.771  Hydrophilic surface: 161.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.