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PUBCHEM-ZINC04096089

 MMsINC code: MMs03089718
Type: Neutral
Formula: C4H9O8P
SMILES:   P(OC(C(O)C(O)=O)CO)(O)(O)=O
InChI:   InChI=1/C4H9O8P/c5-1-2(3(6)4(7)8)12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1

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Potential Energy
Epot(MMFF94)=-42.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.082 g/mol  logS: 1.23366  SlogP: -3.1681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17625  Sterimol/B1: 2.50186  Sterimol/B2: 3.07156  Sterimol/B3: 3.14183
  Sterimol/B4: 6.05839  Sterimol/L: 9.34158 
 
 Surface and Volume Properties
  Accessible surface: 353.767  Positive charged surface: 198.614  Negative charged surface: 155.153  Volume: 150.875
  Hydrophobic surface: 64.4539  Hydrophilic surface: 289.3131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03089719
PUBCHEM-ZINC04096089