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NCID-ZINC01613073

 MMsINC code: MMs02263259
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+/m0/s1

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Potential Energy
Epot(MMFF94)=51.526 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: 0.097243  Sterimol/B1: 2.74937  Sterimol/B2: 2.87112  Sterimol/B3: 3.87038
  Sterimol/B4: 5.18309  Sterimol/L: 13.4853 
 
 Surface and Volume Properties
  Accessible surface: 439.69  Positive charged surface: 284.128  Negative charged surface: 155.561  Volume: 228.375
  Hydrophobic surface: 400.495  Hydrophilic surface: 39.195
 
 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.