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ENAMINE-ZINC03245096

 MMsINC code: MMs01327142
Type: Neutral
Formula: C12H11NO7
SMILES:   O1CCC(OC(=O)COc2ccccc2[N+](=O)[O-])C1=O
InChI:   InChI=1/C12H11NO7/c14-11(20-10-5-6-18-12(10)15)7-19-9-4-2-1-3-8(9)13(16)17/h1-4,10H,5-7H2/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.22 g/mol  logS: -3.39244  SlogP: 0.8323  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0304898  Sterimol/B1: 3.40867  Sterimol/B2: 3.41474  Sterimol/B3: 3.65987
  Sterimol/B4: 5.88593  Sterimol/L: 15.5205 
 
 Surface and Volume Properties
  Accessible surface: 487.604  Positive charged surface: 267.871  Negative charged surface: 219.734  Volume: 232
  Hydrophobic surface: 313.488  Hydrophilic surface: 174.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.