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ACROSORGANICS-ZINC00043872

 MMsINC code: MMs00003014
Type: Neutral
Formula: C8H7NO5
SMILES:   O(CC(O)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C8H7NO5/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.146 g/mol  logS: -2.22133  SlogP: 1.0582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111512  Sterimol/B1: 2.37373  Sterimol/B2: 2.37637  Sterimol/B3: 3.43897
  Sterimol/B4: 5.88576  Sterimol/L: 12.032 
 
 Surface and Volume Properties
  Accessible surface: 369.889  Positive charged surface: 180.092  Negative charged surface: 189.798  Volume: 161.75
  Hydrophobic surface: 192.955  Hydrophilic surface: 176.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00003015
ACROSORGANICS-ZINC00043872