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PUBCHEM-ZINC02043209

 MMsINC code: MMs02863950
Type: Neutral
Formula: C8H19O3P
SMILES:   P(OCC)(O)(=O)CCCCCC
InChI:   InChI=1/C8H19O3P/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-19.6438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.211 g/mol  logS: -1.66805  SlogP: 1.7184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417026  Sterimol/B1: 3.15279  Sterimol/B2: 3.27497  Sterimol/B3: 3.32911
  Sterimol/B4: 3.55237  Sterimol/L: 16.2468 
 
 Surface and Volume Properties
  Accessible surface: 448.151  Positive charged surface: 325.897  Negative charged surface: 122.254  Volume: 199.375
  Hydrophobic surface: 320.589  Hydrophilic surface: 127.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.