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PUBCHEM-ZINC02173789

 MMsINC code: MMs02881234
Type: Neutral
Formula: C12H18O
SMILES:   O(Cc1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C12H18O/c1-12(2,3)11-7-5-10(6-8-11)9-13-4/h5-8H,9H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.275 g/mol  logS: -3.52066  SlogP: 3.3969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087921  Sterimol/B1: 2.41222  Sterimol/B2: 2.89541  Sterimol/B3: 4.3406
  Sterimol/B4: 4.8074  Sterimol/L: 12.9879 
 
 Surface and Volume Properties
  Accessible surface: 421.236  Positive charged surface: 304.199  Negative charged surface: 117.037  Volume: 204.125
  Hydrophobic surface: 353.304  Hydrophilic surface: 67.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.