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NCID-ZINC01625109

 MMsINC code: MMs02271955
Type: Neutral
Formula: C13H15BrNO3P
SMILES:   Brc1cc(ccc1)\C=C(/P(OCC)(OCC)=O)\C#N
InChI:   InChI=1/C13H15BrNO3P/c1-3-17-19(16,18-4-2)13(10-15)9-11-6-5-7-12(14)8-11/h5-9H,3-4H2,1-2H3/b13-9+

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Potential Energy
Epot(MMFF94)=38.6158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.145 g/mol  logS: -4.07283  SlogP: 3.50948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558524  Sterimol/B1: 2.18126  Sterimol/B2: 2.79258  Sterimol/B3: 4.59128
  Sterimol/B4: 8.2364  Sterimol/L: 14.3176 
 
 Surface and Volume Properties
  Accessible surface: 557.046  Positive charged surface: 277.687  Negative charged surface: 279.358  Volume: 280.125
  Hydrophobic surface: 425.569  Hydrophilic surface: 131.477
 
 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.