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NCID-ZINC01680639

MMsINC code: MMs02314778

Type: Neutral
Formula: C8H6
SMILES:   c1ccccc1C#C
InChI:   InChI=1/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=17.1376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.136 g/mol  logS: -2.27709  SlogP: 1.66791  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.26111e-06  Sterimol/B1: 2.0978  Sterimol/B2: 2.10177  Sterimol/B3: 3.62846
  Sterimol/B4: 3.62903  Sterimol/L: 10.4748 
 
 Surface and Volume Properties
  Accessible surface: 299.112  Positive charged surface: 128.734  Negative charged surface: 170.378  Volume: 121.125
  Hydrophobic surface: 299.112  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.