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NCID-ZINC01735622

 MMsINC code: MMs02357569
Type: Neutral
Formula: C11H17O2P
SMILES:   P(OCC)(=O)(C(C)C)c1ccccc1
InChI:   InChI=1/C11H17O2P/c1-4-13-14(12,10(2)3)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=23.7564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.229 g/mol  logS: -2.16231  SlogP: 1.9647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256338  Sterimol/B1: 2.49769  Sterimol/B2: 3.39278  Sterimol/B3: 4.15498
  Sterimol/B4: 7.68476  Sterimol/L: 11.1075 
 
 Surface and Volume Properties
  Accessible surface: 434.893  Positive charged surface: 280.873  Negative charged surface: 154.02  Volume: 218.25
  Hydrophobic surface: 350.815  Hydrophilic surface: 84.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.