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NCID-ZINC01668230

 MMsINC code: MMs02304339
Type: Neutral
Formula: C6H8O2
SMILES:   o1cccc1COC
InChI:   InChI=1/C6H8O2/c1-7-5-6-3-2-4-8-6/h2-4H,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.128 g/mol  logS: -1.25265  SlogP: 1.6924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649841  Sterimol/B1: 2.45042  Sterimol/B2: 3.00864  Sterimol/B3: 3.11431
  Sterimol/B4: 3.5321  Sterimol/L: 10.0866 
 
 Surface and Volume Properties
  Accessible surface: 302.024  Positive charged surface: 196.896  Negative charged surface: 105.128  Volume: 115.375
  Hydrophobic surface: 271.08  Hydrophilic surface: 30.944
 
 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.