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NCID-ZINC01634976

 MMsINC code: MMs02278846
Type: Neutral
Formula: C17H18NO3P
SMILES:   P(OCC)(OCC)(=O)\C(=C/c1cc2c(cc1)cccc2)\C#N
InChI:   InChI=1/C17H18NO3P/c1-3-20-22(19,21-4-2)17(13-18)12-14-9-10-15-7-5-6-8-16(15)11-14/h5-12H,3-4H2,1-2H3/b17-12+

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Potential Energy
Epot(MMFF94)=54.8907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.309 g/mol  logS: -4.86032  SlogP: 3.90018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381787  Sterimol/B1: 2.28588  Sterimol/B2: 2.4919  Sterimol/B3: 4.82745
  Sterimol/B4: 8.19995  Sterimol/L: 15.9168 
 
 Surface and Volume Properties
  Accessible surface: 581.179  Positive charged surface: 330.565  Negative charged surface: 241.608  Volume: 303.875
  Hydrophobic surface: 445.96  Hydrophilic surface: 135.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.