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NCID-ZINC01679343

 MMsINC code: MMs02313914
Type: Neutral
Formula: C9H6O
SMILES:   O=CC#Cc1ccccc1
InChI:   InChI=1/C9H6O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.146 g/mol  logS: -2.31923  SlogP: 1.23701  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.13162e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09862  Sterimol/B3: 3.61821
  Sterimol/B4: 3.65069  Sterimol/L: 11.7339 
 
 Surface and Volume Properties
  Accessible surface: 334.944  Positive charged surface: 162.862  Negative charged surface: 172.081  Volume: 140.375
  Hydrophobic surface: 262.952  Hydrophilic surface: 71.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.