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ACROSORGANICS-ZINC02037726

MMsINC code: MMs00012596

Type: Neutral
Formula: C6H8O
SMILES:   o1cccc1CC
InChI:   InChI=1/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=7.59122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 96.129 g/mol  logS: -1.49869  SlogP: 1.84197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126305  Sterimol/B1: 2.13642  Sterimol/B2: 2.93673  Sterimol/B3: 3.42278
  Sterimol/B4: 3.60981  Sterimol/L: 9.28289 
 
 Surface and Volume Properties
  Accessible surface: 278.54  Positive charged surface: 165.248  Negative charged surface: 113.292  Volume: 105.75
  Hydrophobic surface: 244.655  Hydrophilic surface: 33.885
 
 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.