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ALFAAESAR-ZINC04352570

 MMsINC code: MMs00024765
Type: Neutral
Formula: C4H9O5P
SMILES:   P(O)(O)(=O)C(CC)C(O)=O
InChI:   InChI=1/C4H9O5P/c1-2-3(4(5)6)10(7,8)9/h3H,2H2,1H3,(H,5,6)(H2,7,8,9)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-44.5705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.085 g/mol  logS: 0.55416  SlogP: -1.0429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217204  Sterimol/B1: 2.38246  Sterimol/B2: 2.66423  Sterimol/B3: 3.81571
  Sterimol/B4: 5.88271  Sterimol/L: 8.84018 
 
 Surface and Volume Properties
  Accessible surface: 317.193  Positive charged surface: 188.668  Negative charged surface: 128.524  Volume: 131.25
  Hydrophobic surface: 94.1253  Hydrophilic surface: 223.0677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00024766
ALFAAESAR-ZINC04352570