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NCID-ZINC01698843

 MMsINC code: MMs02329115
Type: Neutral
Formula: C16H11NO2
SMILES:   OC(=O)\C=C\c1ccccc1-c1ccccc1C#N
InChI:   InChI=1/C16H11NO2/c17-11-13-6-2-4-8-15(13)14-7-3-1-5-12(14)9-10-16(18)19/h1-10H,(H,18,19)/b10-9+

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Potential Energy
Epot(MMFF94)=64.2146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.269 g/mol  logS: -4.63741  SlogP: 3.32308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158758  Sterimol/B1: 3.01727  Sterimol/B2: 3.48417  Sterimol/B3: 4.8473
  Sterimol/B4: 8.31087  Sterimol/L: 11.749 
 
 Surface and Volume Properties
  Accessible surface: 467.771  Positive charged surface: 227.865  Negative charged surface: 238.521  Volume: 243.375
  Hydrophobic surface: 313.126  Hydrophilic surface: 154.645
 
 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


MMs02329116
NCID-ZINC01698843