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PUBCHEM-ZINC04787011

 MMsINC code: MMs03171224
Type: Neutral
Formula: C6H11O3P
SMILES:   [PH](OCC=C)(OCC=C)=O
InChI:   InChI=1/C6H11O3P/c1-3-5-8-10(7)9-6-4-2/h3-4,10H,1-2,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.98983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.125 g/mol  logS: -1.21517  SlogP: 0.7111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500998  Sterimol/B1: 2.29395  Sterimol/B2: 2.69075  Sterimol/B3: 3.04521
  Sterimol/B4: 4.38337  Sterimol/L: 13.668 
 
 Surface and Volume Properties
  Accessible surface: 386.647  Positive charged surface: 204.81  Negative charged surface: 181.837  Volume: 154.375
  Hydrophobic surface: 204.231  Hydrophilic surface: 182.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.