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PUBCHEM-ZINC03874218

 MMsINC code: MMs03082199
Type: Neutral
Formula: C12H15NO8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-2-6(4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11+,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.251 g/mol  logS: -1.58754  SlogP: -1.2265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923394  Sterimol/B1: 2.31992  Sterimol/B2: 4.08055  Sterimol/B3: 4.26592
  Sterimol/B4: 5.55334  Sterimol/L: 14.1246 
 
 Surface and Volume Properties
  Accessible surface: 491.674  Positive charged surface: 302.039  Negative charged surface: 189.636  Volume: 249
  Hydrophobic surface: 244.679  Hydrophilic surface: 246.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.