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PUBCHEM-ZINC03639106

 MMsINC code: MMs03030671
Type: Neutral
Formula: C8H15O2P
SMILES:   P1(OCCC)(=O)CC(=CC1)C
InChI:   InChI=1/C8H15O2P/c1-3-5-10-11(9)6-4-8(2)7-11/h4H,3,5-7H2,1-2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=26.8614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.18 g/mol  logS: -0.55741  SlogP: 1.5808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627515  Sterimol/B1: 2.81315  Sterimol/B2: 3.37869  Sterimol/B3: 3.72796
  Sterimol/B4: 4.21733  Sterimol/L: 13.3229 
 
 Surface and Volume Properties
  Accessible surface: 400.705  Positive charged surface: 273.249  Negative charged surface: 127.456  Volume: 175.5
  Hydrophobic surface: 318.943  Hydrophilic surface: 81.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.