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NCID-ZINC00968269

MMsINC code: MMs02218140

Type: Neutral
Formula: C8H8
SMILES:   c1ccccc1C=C
InChI:   InChI=1/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=29.3778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.152 g/mol  logS: -2.48157  SlogP: 2.3296  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.27606e-06  Sterimol/B1: 2.09789  Sterimol/B2: 2.10268  Sterimol/B3: 3.57492
  Sterimol/B4: 4.13416  Sterimol/L: 10.1102 
 
 Surface and Volume Properties
  Accessible surface: 294.642  Positive charged surface: 147.682  Negative charged surface: 146.96  Volume: 123.625
  Hydrophobic surface: 257.015  Hydrophilic surface: 37.627
 
 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.