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NCID-ZINC04934009

 MMsINC code: MMs02416892
Type: Neutral
Formula: C13H20OP+
SMILES:   [P+]1(CCC(O)CC1)(Cc1ccccc1)C
InChI:   InChI=1/C13H20OP/c1-15(9-7-13(14)8-10-15)11-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/q+1/t13-,15+

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Potential Energy
Epot(MMFF94)=40.5034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.276 g/mol  logS: -1.2391  SlogP: 3.2551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161751  Sterimol/B1: 2.41067  Sterimol/B2: 2.48594  Sterimol/B3: 4.83761
  Sterimol/B4: 5.87309  Sterimol/L: 12.5405 
 
 Surface and Volume Properties
  Accessible surface: 433.9  Positive charged surface: 299.12  Negative charged surface: 134.781  Volume: 236.875
  Hydrophobic surface: 377.96  Hydrophilic surface: 55.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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.