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PUBCHEM-ZINC02545122

 MMsINC code: MMs02898549
Type: Neutral
Formula: C6H13NO7
SMILES:   OC(C(O)C(O)CO)C(O)C[N+](=O)[O-]
InChI:   InChI=1/C6H13NO7/c8-2-4(10)6(12)5(11)3(9)1-7(13)14/h3-6,8-12H,1-2H2/t3-,4+,5+,6-/m0/s1

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Potential Energy
Epot(MMFF94)=68.1862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.17 g/mol  logS: 0.66145  SlogP: -3.301  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109431  Sterimol/B1: 2.76399  Sterimol/B2: 3.00982  Sterimol/B3: 3.45094
  Sterimol/B4: 3.66883  Sterimol/L: 13.4339 
 
 Surface and Volume Properties
  Accessible surface: 380.619  Positive charged surface: 225.091  Negative charged surface: 155.529  Volume: 172.25
  Hydrophobic surface: 119.876  Hydrophilic surface: 260.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.