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PUBCHEM-ZINC03165654

 MMsINC code: MMs03004185
Type: Neutral
Formula: C6H13O4P
SMILES:   P(OCC)(=O)(CCC(O)=O)C
InChI:   InChI=1/C6H13O4P/c1-3-10-11(2,9)5-4-6(7)8/h3-5H2,1-2H3,(H,7,8)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.30336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.14 g/mol  logS: 0.43821  SlogP: 0.3353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090882  Sterimol/B1: 2.34252  Sterimol/B2: 2.5665  Sterimol/B3: 4.07862
  Sterimol/B4: 6.60547  Sterimol/L: 12.0281 
 
 Surface and Volume Properties
  Accessible surface: 387.185  Positive charged surface: 258.108  Negative charged surface: 129.076  Volume: 165.25
  Hydrophobic surface: 213.694  Hydrophilic surface: 173.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03004186
PUBCHEM-ZINC03165654