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PUBCHEM-ZINC06069019

 MMsINC code: MMs03521935
Type: Neutral
Formula: C13H20O
SMILES:   Oc1ccc(C(C)C)c(C)c1C(C)C
InChI:   InChI=1/C13H20O/c1-8(2)11-6-7-12(14)13(9(3)4)10(11)5/h6-9,14H,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.302 g/mol  logS: -4.19212  SlogP: 3.94742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161179  Sterimol/B1: 1.969  Sterimol/B2: 3.62715  Sterimol/B3: 3.65862
  Sterimol/B4: 6.8356  Sterimol/L: 11.5561 
 
 Surface and Volume Properties
  Accessible surface: 417.764  Positive charged surface: 281.009  Negative charged surface: 136.755  Volume: 218.125
  Hydrophobic surface: 307.881  Hydrophilic surface: 109.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.