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ALFAAESAR-ZINC02390191

 MMsINC code: MMs00023159
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-/m1/s1

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Potential Energy
Epot(MMFF94)=-46.7802 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: 0.260009  Sterimol/B1: 2.29398  Sterimol/B2: 2.90203  Sterimol/B3: 3.29103
  Sterimol/B4: 5.8226  Sterimol/L: 9.04266 
 
 Surface and Volume Properties
  Accessible surface: 313.521  Positive charged surface: 181.333  Negative charged surface: 132.188  Volume: 129.75
  Hydrophobic surface: 92.9335  Hydrophilic surface: 220.5875
 
 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


MMs00023160
ALFAAESAR-ZINC02390191