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ALFAAESAR-ZINC04352570

 MMsINC code: MMs00024766
Type: Ionized
Formula: C4H8O5P-
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)/p-1/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-89.8325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.077 g/mol  logS: 0.29371  SlogP: -2.3776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180695  Sterimol/B1: 2.75689  Sterimol/B2: 3.7674  Sterimol/B3: 3.94539
  Sterimol/B4: 4.99188  Sterimol/L: 9.00625 
 
 Surface and Volume Properties
  Accessible surface: 304.231  Positive charged surface: 154.035  Negative charged surface: 150.196  Volume: 126.375
  Hydrophobic surface: 98.6199  Hydrophilic surface: 205.6111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00024765
ALFAAESAR-ZINC04352570