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PUBCHEM-ZINC05997638

 MMsINC code: MMs03481647
Type: Neutral
Formula: C9H11NO4
SMILES:   O(C(OC)c1ccccc1[N+](=O)[O-])C
InChI:   InChI=1/C9H11NO4/c1-13-9(14-2)7-5-3-4-6-8(7)10(11)12/h3-6,9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.19 g/mol  logS: -2.31468  SlogP: 1.9817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866624  Sterimol/B1: 2.42975  Sterimol/B2: 2.61188  Sterimol/B3: 3.88308
  Sterimol/B4: 6.37267  Sterimol/L: 10.8805 
 
 Surface and Volume Properties
  Accessible surface: 377.618  Positive charged surface: 235.968  Negative charged surface: 141.65  Volume: 178.5
  Hydrophobic surface: 303.904  Hydrophilic surface: 73.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.