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NANOSIN-ZINC04428063

 MMsINC code: MMs02207415
Type: Neutral
Formula: C17H16N2O3
SMILES:   o1c(ccc1\C=C(\C(=O)NCCO)/C#N)-c1ccc(cc1)C
InChI:   InChI=1/C17H16N2O3/c1-12-2-4-13(5-3-12)16-7-6-15(22-16)10-14(11-18)17(21)19-8-9-20/h2-7,10,20H,8-9H2,1H3,(H,19,21)/b14-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -4.84192  SlogP: 2.2705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00846  Sterimol/B1: 2.42601  Sterimol/B2: 2.51588  Sterimol/B3: 2.84081
  Sterimol/B4: 7.92531  Sterimol/L: 17.7226 
 
 Surface and Volume Properties
  Accessible surface: 562.096  Positive charged surface: 339.269  Negative charged surface: 222.827  Volume: 289.875
  Hydrophobic surface: 421.543  Hydrophilic surface: 140.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.