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PUBCHEM-ZINC05113591

 MMsINC code: MMs03201803
Type: Neutral
Formula: C6H17NO9P2
SMILES:   P(OCCN(CCOP(O)(O)=O)CCO)(O)(O)=O
InChI:   InChI=1/C6H17NO9P2/c8-4-1-7(2-5-15-17(9,10)11)3-6-16-18(12,13)14/h8H,1-6H2,(H2,9,10,11)(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=-79.5438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.148 g/mol  logS: 1.54403  SlogP: -3.6411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148714  Sterimol/B1: 2.83663  Sterimol/B2: 4.59518  Sterimol/B3: 4.83747
  Sterimol/B4: 5.38748  Sterimol/L: 14.0446 
 
 Surface and Volume Properties
  Accessible surface: 503.607  Positive charged surface: 334.151  Negative charged surface: 169.457  Volume: 232.375
  Hydrophobic surface: 174.764  Hydrophilic surface: 328.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03201804
PUBCHEM-ZINC05113591