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PUBCHEM-ZINC03205184

 MMsINC code: MMs03007726
Type: Neutral
Formula: C12H17O3P
SMILES:   P(=O)(CC(C)C)(CC(O)=O)c1ccccc1
InChI:   InChI=1/C12H17O3P/c1-10(2)8-16(15,9-12(13)14)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,13,14)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=31.3458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.239 g/mol  logS: -1.65271  SlogP: 1.3454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164163  Sterimol/B1: 2.4537  Sterimol/B2: 2.94535  Sterimol/B3: 4.114
  Sterimol/B4: 6.48843  Sterimol/L: 12.87 
 
 Surface and Volume Properties
  Accessible surface: 447.673  Positive charged surface: 263.229  Negative charged surface: 184.444  Volume: 232.75
  Hydrophobic surface: 317.595  Hydrophilic surface: 130.078
 
 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


MMs03007727
PUBCHEM-ZINC03205184