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ALFAAESAR-ZINC02390191

 MMsINC code: MMs00023160
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-/m1/s1

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Potential Energy
Epot(MMFF94)=-87.5224 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: 0.261853  Sterimol/B1: 2.96335  Sterimol/B2: 3.39811  Sterimol/B3: 3.92412
  Sterimol/B4: 4.9256  Sterimol/L: 8.47995 
 
 Surface and Volume Properties
  Accessible surface: 308.975  Positive charged surface: 151.121  Negative charged surface: 157.854  Volume: 126.625
  Hydrophobic surface: 98.3759  Hydrophilic surface: 210.5991
 
 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:


MMs00023159
ALFAAESAR-ZINC02390191