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NCID-ZINC01664495

 MMsINC code: MMs02300718
Type: Neutral
Formula: C17H16NO2P
SMILES:   P(OCC)(=O)(\C(=C/c1ccccc1)\C#N)c1ccccc1
InChI:   InChI=1/C17H16NO2P/c1-2-20-21(19,16-11-7-4-8-12-16)17(14-18)13-15-9-5-3-6-10-15/h3-13H,2H2,1H3/b17-13+/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.294 g/mol  logS: -4.22453  SlogP: 3.12098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109562  Sterimol/B1: 2.11183  Sterimol/B2: 3.69975  Sterimol/B3: 4.75344
  Sterimol/B4: 9.01219  Sterimol/L: 13.8047 
 
 Surface and Volume Properties
  Accessible surface: 552.507  Positive charged surface: 295.486  Negative charged surface: 257.022  Volume: 292.5
  Hydrophobic surface: 454.548  Hydrophilic surface: 97.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.