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NANOSIN-ZINC04254181

 MMsINC code: MMs02204370
Type: Neutral
Formula: C12H16N2O7
SMILES:   O1C(CO)C(O)C(O)C(O)C1Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H16N2O7/c15-5-8-9(16)10(17)11(18)12(21-8)13-6-1-3-7(4-2-6)14(19)20/h1-4,8-13,15-18H,5H2/t8-,9+,10+,11-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.267 g/mol  logS: -1.33362  SlogP: -1.1934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121802  Sterimol/B1: 2.51241  Sterimol/B2: 4.6599  Sterimol/B3: 4.75427
  Sterimol/B4: 5.59339  Sterimol/L: 14.39 
 
 Surface and Volume Properties
  Accessible surface: 493.544  Positive charged surface: 293.114  Negative charged surface: 200.43  Volume: 251.875
  Hydrophobic surface: 231.536  Hydrophilic surface: 262.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.