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ACROSORGANICS-ZINC00968303

 MMsINC code: MMs00008399
Type: Neutral
Formula: C12H18O
SMILES:   Oc1c(cccc1C(C)C)C(C)C
InChI:   InChI=1/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.275 g/mol  logS: -3.40475  SlogP: 3.639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160573  Sterimol/B1: 2.40386  Sterimol/B2: 3.66399  Sterimol/B3: 4.79747
  Sterimol/B4: 4.79977  Sterimol/L: 11.4773 
 
 Surface and Volume Properties
  Accessible surface: 410.019  Positive charged surface: 279.783  Negative charged surface: 130.236  Volume: 204.75
  Hydrophobic surface: 298.464  Hydrophilic surface: 111.555
 
 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.