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ENAMINE-ZINC05262781

 MMsINC code: MMs01604128
Type: Neutral
Formula: C13H11NO8
SMILES:   O1CCC(OC(=O)c2cc3OCCOc3cc2[N+](=O)[O-])C1=O
InChI:   InChI=1/C13H11NO8/c15-12(22-9-1-2-21-13(9)16)7-5-10-11(20-4-3-19-10)6-8(7)14(17)18/h5-6,9H,1-4H2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.23 g/mol  logS: -3.56522  SlogP: 0.8383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432201  Sterimol/B1: 3.15851  Sterimol/B2: 3.75856  Sterimol/B3: 3.98077
  Sterimol/B4: 6.36934  Sterimol/L: 15.1328 
 
 Surface and Volume Properties
  Accessible surface: 494.501  Positive charged surface: 307.037  Negative charged surface: 187.464  Volume: 244.625
  Hydrophobic surface: 317.027  Hydrophilic surface: 177.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.