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ENAMINE-ZINC04218792

 MMsINC code: MMs01535821
Type: Neutral
Formula: C8H10O
SMILES:   o1cccc1C1CC1C
InChI:   InChI=1/C8H10O/c1-6-5-7(6)8-3-2-4-9-8/h2-4,6-7H,5H2,1H3/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.167 g/mol  logS: -2.11364  SlogP: 2.403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216969  Sterimol/B1: 2.02743  Sterimol/B2: 2.30686  Sterimol/B3: 4.00969
  Sterimol/B4: 4.90705  Sterimol/L: 9.46363 
 
 Surface and Volume Properties
  Accessible surface: 318.864  Positive charged surface: 191.83  Negative charged surface: 127.034  Volume: 136.5
  Hydrophobic surface: 295.324  Hydrophilic surface: 23.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.