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PUBCHEM-ZINC03874562

 MMsINC code: MMs03082449
Type: Neutral
Formula: C12H15NO7
SMILES:   O1C(C)C(O)C(O)C(O)C1Oc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9-,10+,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=110.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.252 g/mol  logS: -2.11729  SlogP: -0.1989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912413  Sterimol/B1: 2.22215  Sterimol/B2: 2.50569  Sterimol/B3: 4.29544
  Sterimol/B4: 6.90013  Sterimol/L: 12.9118 
 
 Surface and Volume Properties
  Accessible surface: 470.584  Positive charged surface: 268.044  Negative charged surface: 202.541  Volume: 241.75
  Hydrophobic surface: 258.14  Hydrophilic surface: 212.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.