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PUBCHEM-ZINC02047981

 MMsINC code: MMs02865638
Type: Neutral
Formula: C4H11O4P
SMILES:   P(OC(CC)C)(O)(O)=O
InChI:   InChI=1/C4H11O4P/c1-3-4(2)8-9(5,6)7/h4H,3H2,1-2H3,(H2,5,6,7)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-67.8696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.102 g/mol  logS: -0.03177  SlogP: -0.176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148834  Sterimol/B1: 2.31815  Sterimol/B2: 2.88266  Sterimol/B3: 2.94931
  Sterimol/B4: 6.11894  Sterimol/L: 9.3289 
 
 Surface and Volume Properties
  Accessible surface: 320.617  Positive charged surface: 191.867  Negative charged surface: 128.749  Volume: 132.125
  Hydrophobic surface: 144.053  Hydrophilic surface: 176.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02865639
PUBCHEM-ZINC02047981