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PUBCHEM-ZINC00445907

 MMsINC code: MMs02685033
Type: Neutral
Formula: C18H16N2O3
SMILES:   O(CC)c1cc(NC(=O)\C(=C/c2cc(O)ccc2)\C#N)ccc1
InChI:   InChI=1/C18H16N2O3/c1-2-23-17-8-4-6-15(11-17)20-18(22)14(12-19)9-13-5-3-7-16(21)10-13/h3-11,21H,2H2,1H3,(H,20,22)/b14-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.337 g/mol  logS: -4.26329  SlogP: 3.33658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124814  Sterimol/B1: 2.13586  Sterimol/B2: 2.59559  Sterimol/B3: 3.43355
  Sterimol/B4: 7.2596  Sterimol/L: 18.4796 
 
 Surface and Volume Properties
  Accessible surface: 582.025  Positive charged surface: 336.225  Negative charged surface: 245.801  Volume: 297.75
  Hydrophobic surface: 407.92  Hydrophilic surface: 174.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.