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NCID-ZINC05607493

 MMsINC code: MMs02480036
Type: Neutral
Formula: C6H13O8P
SMILES:   P(OCC(O)C(O)CC(O)C=O)(O)(O)=O
InChI:   InChI=1/C6H13O8P/c7-2-4(8)1-5(9)6(10)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/t4-,5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=-30.6649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.136 g/mol  logS: 1.19772  SlogP: -3.3028  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0669743  Sterimol/B1: 2.55379  Sterimol/B2: 3.14373  Sterimol/B3: 3.54051
  Sterimol/B4: 3.64886  Sterimol/L: 14.7372 
 
 Surface and Volume Properties
  Accessible surface: 425.863  Positive charged surface: 254.558  Negative charged surface: 171.305  Volume: 190.375
  Hydrophobic surface: 107.895  Hydrophilic surface: 317.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02480037
NCID-ZINC05607493