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IBS-ZINC05092545

 MMsINC code: MMs01921959
Type: Neutral
Formula: C9H11O3P
SMILES:   [PH](O)(=O)C(O)\C=C\c1ccccc1
InChI:   InChI=1/C9H11O3P/c10-9(13(11)12)7-6-8-4-2-1-3-5-8/h1-7,9-10,13H,(H,11,12)/b7-6+/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=45.9305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.158 g/mol  logS: -1.57488  SlogP: 0.415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733715  Sterimol/B1: 3.47378  Sterimol/B2: 3.53282  Sterimol/B3: 3.9472
  Sterimol/B4: 4.31515  Sterimol/L: 13.2555 
 
 Surface and Volume Properties
  Accessible surface: 407.563  Positive charged surface: 193.698  Negative charged surface: 213.865  Volume: 182.125
  Hydrophobic surface: 260.731  Hydrophilic surface: 146.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.