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PUBCHEM-ZINC05768316

 MMsINC code: MMs03380803
Type: Neutral
Formula: C8H9NO5
SMILES:   o1c(ccc1[N+](=O)[O-])COC(=O)CC
InChI:   InChI=1/C8H9NO5/c1-2-8(10)13-5-6-3-4-7(14-6)9(11)12/h3-4H,2,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.162 g/mol  logS: -2.8288  SlogP: 1.9074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.060808  Sterimol/B1: 3.00218  Sterimol/B2: 3.48523  Sterimol/B3: 3.90899
  Sterimol/B4: 4.1068  Sterimol/L: 14.2693 
 
 Surface and Volume Properties
  Accessible surface: 407.695  Positive charged surface: 207.501  Negative charged surface: 200.194  Volume: 170.25
  Hydrophobic surface: 224.599  Hydrophilic surface: 183.096
 
 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.