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OAKWOOD-ZINC04299207

 MMsINC code: MMs02552798
Type: Neutral
Formula: C10H7NO
SMILES:   OCC#Cc1cc(ccc1)C#N
InChI:   InChI=1/C10H7NO/c11-8-10-4-1-3-9(7-10)5-2-6-12/h1,3-4,7,12H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.172 g/mol  logS: -2.43507  SlogP: 0.902092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00914609  Sterimol/B1: 2.37439  Sterimol/B2: 2.37571  Sterimol/B3: 2.44139
  Sterimol/B4: 6.51588  Sterimol/L: 12.2298 
 
 Surface and Volume Properties
  Accessible surface: 384.795  Positive charged surface: 204.817  Negative charged surface: 179.977  Volume: 162.875
  Hydrophobic surface: 212.791  Hydrophilic surface: 172.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.