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NCID-ZINC01625105

 MMsINC code: MMs02271951
Type: Neutral
Formula: C14H18NO4P
SMILES:   P(OCC)(OCC)(=O)\C(=C/c1cc(OC)ccc1)\C#N
InChI:   InChI=1/C14H18NO4P/c1-4-18-20(16,19-5-2)14(11-15)10-12-7-6-8-13(9-12)17-3/h6-10H,4-5H2,1-3H3/b14-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.275 g/mol  logS: -3.03282  SlogP: 2.75558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452443  Sterimol/B1: 2.28944  Sterimol/B2: 2.55072  Sterimol/B3: 4.77819
  Sterimol/B4: 8.19542  Sterimol/L: 14.6879 
 
 Surface and Volume Properties
  Accessible surface: 564.574  Positive charged surface: 362.922  Negative charged surface: 201.652  Volume: 278.75
  Hydrophobic surface: 419.997  Hydrophilic surface: 144.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.