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PHARMEK-ZINC01851537

 MMsINC code: MMs02623132
Type: Neutral
Formula: C9H13O3P
SMILES:   P(Oc1cc(cc(c1)C)C)(O)(=O)C
InChI:   InChI=1/C9H13O3P/c1-7-4-8(2)6-9(5-7)12-13(3,10)11/h4-6H,1-3H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=16.4139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.174 g/mol  logS: -1.91612  SlogP: 1.42724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718928  Sterimol/B1: 2.24205  Sterimol/B2: 2.92017  Sterimol/B3: 2.94767
  Sterimol/B4: 7.206  Sterimol/L: 11.4319 
 
 Surface and Volume Properties
  Accessible surface: 412.601  Positive charged surface: 248.391  Negative charged surface: 164.21  Volume: 190.25
  Hydrophobic surface: 308.91  Hydrophilic surface: 103.691
 
 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: no related molecules available.