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NCID-ZINC01613076

 MMsINC code: MMs02263262
Type: Neutral
Formula: C13H19OP
SMILES:   P1(=O)(CCC(CCC1)C)c1ccccc1
InChI:   InChI=1/C13H19OP/c1-12-6-5-10-15(14,11-9-12)13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3/t12-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=44.4862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.268 g/mol  logS: -2.39726  SlogP: 2.4248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101389  Sterimol/B1: 2.61484  Sterimol/B2: 2.96085  Sterimol/B3: 3.87611
  Sterimol/B4: 5.5707  Sterimol/L: 13.4061 
 
 Surface and Volume Properties
  Accessible surface: 434.968  Positive charged surface: 279.763  Negative charged surface: 155.205  Volume: 231
  Hydrophobic surface: 392.094  Hydrophilic surface: 42.874
 
 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.