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PUBCHEM-ZINC05336939

 MMsINC code: MMs03243726
Type: Neutral
Formula: C16H18O
SMILES:   OC(C(c1ccccc1)c1ccccc1)CC
InChI:   InChI=1/C16H18O/c1-2-15(17)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-17H,2H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.319 g/mol  logS: -3.38881  SlogP: 3.5894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297711  Sterimol/B1: 2.41385  Sterimol/B2: 3.46566  Sterimol/B3: 4.35848
  Sterimol/B4: 8.3963  Sterimol/L: 11.8013 
 
 Surface and Volume Properties
  Accessible surface: 464.022  Positive charged surface: 282.083  Negative charged surface: 181.939  Volume: 245.75
  Hydrophobic surface: 406.458  Hydrophilic surface: 57.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.