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PUBCHEM-ZINC03165246

 MMsINC code: MMs03004079
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-/m1/s1

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Potential Energy
Epot(MMFF94)=11.8485 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: 0.147632  Sterimol/B1: 2.39757  Sterimol/B2: 2.40818  Sterimol/B3: 4.51185
  Sterimol/B4: 5.23623  Sterimol/L: 12.2928 
 
 Surface and Volume Properties
  Accessible surface: 387.653  Positive charged surface: 207.566  Negative charged surface: 180.087  Volume: 181.625
  Hydrophobic surface: 250.958  Hydrophilic surface: 136.695
 
 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


MMs03004080
PUBCHEM-ZINC03165246