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CHEMBRIDGE-ZINC04593063

 MMsINC code: MMs00772382
Type: Neutral
Formula: C12H14N2O5
SMILES:   O(C(=O)CCCC(=O)Nc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C12H14N2O5/c1-19-12(16)4-2-3-11(15)13-9-5-7-10(8-6-9)14(17)18/h5-8H,2-4H2,1H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.253 g/mol  logS: -2.75098  SlogP: 1.8766  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0188411  Sterimol/B1: 2.4788  Sterimol/B2: 3.11681  Sterimol/B3: 3.29469
  Sterimol/B4: 4.75751  Sterimol/L: 18.574 
 
 Surface and Volume Properties
  Accessible surface: 506.219  Positive charged surface: 306.865  Negative charged surface: 199.353  Volume: 237.375
  Hydrophobic surface: 338.412  Hydrophilic surface: 167.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.