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CHEMBRIDGE-ZINC04803512

 MMsINC code: MMs00787246
Type: Neutral
Formula: C12H13NO7
SMILES:   O(C(C(O)=O)C)c1c(cc([N+](=O)[O-])cc1OCC)C=O
InChI:   InChI=1/C12H13NO7/c1-3-19-10-5-9(13(17)18)4-8(6-14)11(10)20-7(2)12(15)16/h4-7H,3H2,1-2H3,(H,15,16)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.236 g/mol  logS: -2.93224  SlogP: 1.6579  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0641024  Sterimol/B1: 2.09827  Sterimol/B2: 2.77421  Sterimol/B3: 2.98143
  Sterimol/B4: 9.71344  Sterimol/L: 12.3369 
 
 Surface and Volume Properties
  Accessible surface: 481.119  Positive charged surface: 255.411  Negative charged surface: 225.708  Volume: 237.375
  Hydrophobic surface: 213.112  Hydrophilic surface: 268.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00787247
CHEMBRIDGE-ZINC04803512