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PUBCHEM-ZINC01845892

 MMsINC code: MMs02823917
Type: Neutral
Formula: C8H10O2
SMILES:   Oc1c(C)c(O)ccc1C
InChI:   InChI=1/C8H10O2/c1-5-3-4-7(9)6(2)8(5)10/h3-4,9-10H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.166 g/mol  logS: -0.98192  SlogP: 1.71464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503835  Sterimol/B1: 2.4026  Sterimol/B2: 2.48539  Sterimol/B3: 3.53353
  Sterimol/B4: 4.82586  Sterimol/L: 9.3365 
 
 Surface and Volume Properties
  Accessible surface: 323.74  Positive charged surface: 207.642  Negative charged surface: 116.098  Volume: 140.5
  Hydrophobic surface: 244.211  Hydrophilic surface: 79.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.