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NCID-ZINC01573945

 MMsINC code: MMs02233244
Type: Neutral
Formula: C12H11NO8
SMILES:   O(C(=O)C)c1c(OC(=O)C)cc([N+](=O)[O-])cc1OC(=O)C
InChI:   InChI=1/C12H11NO8/c1-6(14)19-10-4-9(13(17)18)5-11(20-7(2)15)12(10)21-8(3)16/h4-5H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.219 g/mol  logS: -3.23567  SlogP: 1.3707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186407  Sterimol/B1: 2.58733  Sterimol/B2: 4.58073  Sterimol/B3: 5.19391
  Sterimol/B4: 7.61696  Sterimol/L: 12.928 
 
 Surface and Volume Properties
  Accessible surface: 503.654  Positive charged surface: 235.063  Negative charged surface: 268.591  Volume: 243.5
  Hydrophobic surface: 316.781  Hydrophilic surface: 186.873
 
 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.