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PUBCHEM-ZINC03869427

 MMsINC code: MMs03078539
Type: Ionized
Formula: C5H9O8P-2
SMILES:   P(OCC(O)C(O)C(O)C=O)(=O)([O-])[O-]
InChI:   InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=-10.8774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.093 g/mol  logS: 1.25645  SlogP: -4.9569  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117507  Sterimol/B1: 2.50748  Sterimol/B2: 3.01878  Sterimol/B3: 3.86848
  Sterimol/B4: 4.1611  Sterimol/L: 12.7089 
 
 Surface and Volume Properties
  Accessible surface: 368.756  Positive charged surface: 172.816  Negative charged surface: 195.939  Volume: 161.375
  Hydrophobic surface: 93.2017  Hydrophilic surface: 275.5543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 3  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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Parent related molecule:


MMs03078538
PUBCHEM-ZINC03869427