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NCID-ZINC01620327

 MMsINC code: MMs02268553
Type: Neutral
Formula: C5H13NO6P2
SMILES:   P(O)(O)(=O)C1NC(P(O)(O)=O)CCC1
InChI:   InChI=1/C5H13NO6P2/c7-13(8,9)4-2-1-3-5(6-4)14(10,11)12/h4-6H,1-3H2,(H2,7,8,9)(H2,10,11,12)/t4-,5+

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Potential Energy
Epot(MMFF94)=-25.3847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.108 g/mol  logS: 1.46595  SlogP: -2.3729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124992  Sterimol/B1: 2.5033  Sterimol/B2: 2.58845  Sterimol/B3: 3.9276
  Sterimol/B4: 6.44194  Sterimol/L: 11.9162 
 
 Surface and Volume Properties
  Accessible surface: 403.336  Positive charged surface: 237.455  Negative charged surface: 165.882  Volume: 180.875
  Hydrophobic surface: 131.798  Hydrophilic surface: 271.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.