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ACROSORGANICS-ZINC00032320

 MMsINC code: MMs00002835
Type: Neutral
Formula: C9H9NO5
SMILES:   O(C)c1cc(C=O)c([N+](=O)[O-])cc1OC
InChI:   InChI=1/C9H9NO5/c1-14-8-3-6(5-11)7(10(12)13)4-9(8)15-2/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.173 g/mol  logS: -2.28198  SlogP: 1.4245  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0343781  Sterimol/B1: 2.43144  Sterimol/B2: 2.47047  Sterimol/B3: 3.04217
  Sterimol/B4: 7.15803  Sterimol/L: 9.543 
 
 Surface and Volume Properties
  Accessible surface: 390.323  Positive charged surface: 250.012  Negative charged surface: 140.31  Volume: 180.5
  Hydrophobic surface: 239.355  Hydrophilic surface: 150.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.