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NCID-ZINC01600111

 MMsINC code: MMs02253309
Type: Neutral
Formula: C8H19O4P
SMILES:   P(O)(O)(=O)C(O)C(CCCC)CC
InChI:   InChI=1/C8H19O4P/c1-3-5-6-7(4-2)8(9)13(10,11)12/h7-9H,3-6H2,1-2H3,(H2,10,11,12)/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.21 g/mol  logS: -1.39084  SlogP: 0.6287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107138  Sterimol/B1: 3.4611  Sterimol/B2: 3.52102  Sterimol/B3: 3.64901
  Sterimol/B4: 4.61686  Sterimol/L: 13.4832 
 
 Surface and Volume Properties
  Accessible surface: 413.58  Positive charged surface: 271.606  Negative charged surface: 141.974  Volume: 198.625
  Hydrophobic surface: 215.019  Hydrophilic surface: 198.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.