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PUBCHEM-ZINC06066751

 MMsINC code: MMs03519647
Type: Neutral
Formula: C11H13OP
SMILES:   P1(=O)(CC(C=C1)C)c1ccccc1
InChI:   InChI=1/C11H13OP/c1-10-7-8-13(12,9-10)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3/t10-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=48.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.198 g/mol  logS: -1.43122  SlogP: 1.7682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109318  Sterimol/B1: 3.06181  Sterimol/B2: 3.4135  Sterimol/B3: 3.7498
  Sterimol/B4: 5.12753  Sterimol/L: 12.1851 
 
 Surface and Volume Properties
  Accessible surface: 398.276  Positive charged surface: 225.98  Negative charged surface: 172.296  Volume: 194.875
  Hydrophobic surface: 318.058  Hydrophilic surface: 80.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.