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PUBCHEM-ZINC02899959

 MMsINC code: MMs02956270
Type: Neutral
Formula: C9H12NO6P
SMILES:   P(OCC)(O)(=O)COc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H12NO6P/c1-2-16-17(13,14)7-15-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=58.4067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.17 g/mol  logS: -1.93386  SlogP: 1.0828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586486  Sterimol/B1: 3.09724  Sterimol/B2: 3.53391  Sterimol/B3: 3.6462
  Sterimol/B4: 5.12304  Sterimol/L: 14.7966 
 
 Surface and Volume Properties
  Accessible surface: 461.75  Positive charged surface: 254.208  Negative charged surface: 207.542  Volume: 214.875
  Hydrophobic surface: 277.507  Hydrophilic surface: 184.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.