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PUBCHEM-ZINC06093335

 MMsINC code: MMs03539574
Type: Neutral
Formula: C10H10NO4P
SMILES:   P1(Oc2ccc([N+](=O)[O-])cc2)(=O)CCC=C1
InChI:   InChI=1/C10H10NO4P/c12-11(13)9-3-5-10(6-4-9)15-16(14)7-1-2-8-16/h1,3-7H,2,8H2/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=65.4756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.167 g/mol  logS: -2.15246  SlogP: 2.0989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518361  Sterimol/B1: 2.78762  Sterimol/B2: 2.96068  Sterimol/B3: 3.18127
  Sterimol/B4: 4.98795  Sterimol/L: 13.6338 
 
 Surface and Volume Properties
  Accessible surface: 424.576  Positive charged surface: 199.71  Negative charged surface: 224.866  Volume: 202.75
  Hydrophobic surface: 270.352  Hydrophilic surface: 154.224
 
 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.