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NCID-ZINC01613074

 MMsINC code: MMs02263260
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)=64.407 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: 0.120928  Sterimol/B1: 2.37282  Sterimol/B2: 3.22862  Sterimol/B3: 4.47026
  Sterimol/B4: 4.73222  Sterimol/L: 13.4329 
 
 Surface and Volume Properties
  Accessible surface: 432.742  Positive charged surface: 281.639  Negative charged surface: 151.102  Volume: 228.125
  Hydrophobic surface: 395.104  Hydrophilic surface: 37.638
 
 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.