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PUBCHEM-ZINC00401242

 MMsINC code: MMs02675716
Type: Neutral
Formula: C10H14O2
SMILES:   OCCc1ccc(cc1)CCO
InChI:   InChI=1/C10H14O2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4,11-12H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -1.04986  SlogP: 0.75614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631742  Sterimol/B1: 2.41991  Sterimol/B2: 2.71702  Sterimol/B3: 3.11415
  Sterimol/B4: 4.8159  Sterimol/L: 13.9566 
 
 Surface and Volume Properties
  Accessible surface: 388.069  Positive charged surface: 275.214  Negative charged surface: 112.854  Volume: 173.625
  Hydrophobic surface: 281.281  Hydrophilic surface: 106.788
 
 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.