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PUBCHEM-ZINC02556880

 MMsINC code: MMs02900543
Type: Neutral
Formula: C10H14O2
SMILES:   O(CC(O)C)c1ccccc1C
InChI:   InChI=1/C10H14O2/c1-8-5-3-4-6-10(8)12-7-9(2)11/h3-6,9,11H,7H2,1-2H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -1.7204  SlogP: 1.75462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783664  Sterimol/B1: 2.12996  Sterimol/B2: 3.14284  Sterimol/B3: 3.47185
  Sterimol/B4: 6.55624  Sterimol/L: 11.7 
 
 Surface and Volume Properties
  Accessible surface: 384.306  Positive charged surface: 250.309  Negative charged surface: 133.997  Volume: 176.25
  Hydrophobic surface: 314.853  Hydrophilic surface: 69.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.