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NCID-ZINC04802646

 MMsINC code: MMs02407633
Type: Neutral
Formula: C14H21N2O2P
SMILES:   P(Oc1ccccc1)(=O)(N1CC1CC)N1CC1CC
InChI:   InChI=1/C14H21N2O2P/c1-3-12-10-15(12)19(17,16-11-13(16)4-2)18-14-8-6-5-7-9-14/h5-9,12-13H,3-4,10-11H2,1-2H3/t12-,13-,15+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=129.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.308 g/mol  logS: -1.96028  SlogP: 2.2917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.307337  Sterimol/B1: 2.45142  Sterimol/B2: 3.6851  Sterimol/B3: 5.97003
  Sterimol/B4: 6.08116  Sterimol/L: 12.2133 
 
 Surface and Volume Properties
  Accessible surface: 479.91  Positive charged surface: 320.178  Negative charged surface: 159.732  Volume: 274.125
  Hydrophobic surface: 422.684  Hydrophilic surface: 57.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.