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PUBCHEM-ZINC03165247

 MMsINC code: MMs03004081
Type: Neutral
Formula: C9H11O3P
SMILES:   P(=O)(CC(O)=O)(C)c1ccccc1
InChI:   InChI=1/C9H11O3P/c1-13(12,7-9(10)11)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=13.7103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.158 g/mol  logS: -0.92196  SlogP: 0.3192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125936  Sterimol/B1: 2.34002  Sterimol/B2: 2.40226  Sterimol/B3: 4.7964
  Sterimol/B4: 5.19786  Sterimol/L: 12.4997 
 
 Surface and Volume Properties
  Accessible surface: 392.348  Positive charged surface: 207.792  Negative charged surface: 184.557  Volume: 181.75
  Hydrophobic surface: 257.416  Hydrophilic surface: 134.932
 
 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


MMs03004082
PUBCHEM-ZINC03165247