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CHEMBRIDGE-ZINC00231781

 MMsINC code: MMs00597037
Type: Neutral
Formula: C12H17O3P
SMILES:   P1(OC(CC1(O)C)(C)C)(=O)c1ccccc1
InChI:   InChI=1/C12H17O3P/c1-11(2)9-12(3,13)16(14,15-11)10-7-5-4-6-8-10/h4-8,13H,9H2,1-3H3/t12-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=77.9396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.239 g/mol  logS: -2.36634  SlogP: 1.4272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180722  Sterimol/B1: 2.15391  Sterimol/B2: 3.56169  Sterimol/B3: 4.31944
  Sterimol/B4: 6.13144  Sterimol/L: 12.2906 
 
 Surface and Volume Properties
  Accessible surface: 432.732  Positive charged surface: 256.318  Negative charged surface: 176.415  Volume: 229.625
  Hydrophobic surface: 312.91  Hydrophilic surface: 119.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.