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PUBCHEM-ZINC05956160

 MMsINC code: MMs03459513
Type: Neutral
Formula: C10H14O2
SMILES:   O(C)c1cc(cc(C)c1O)CC
InChI:   InChI=1/C10H14O2/c1-4-8-5-7(2)10(11)9(6-8)12-3/h5-6,11H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -2.22292  SlogP: 2.27159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927429  Sterimol/B1: 2.07596  Sterimol/B2: 3.39262  Sterimol/B3: 3.40097
  Sterimol/B4: 7.11557  Sterimol/L: 10.4069 
 
 Surface and Volume Properties
  Accessible surface: 382.821  Positive charged surface: 281.732  Negative charged surface: 101.089  Volume: 175.875
  Hydrophobic surface: 307.817  Hydrophilic surface: 75.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.