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NCID-ZINC04430209

 MMsINC code: MMs02388130
Type: Neutral
Formula: C12H20O2
SMILES:   O1C(C)C(OC1C1CC=CCC1C)C
InChI:   InChI=1/C12H20O2/c1-8-6-4-5-7-11(8)12-13-9(2)10(3)14-12/h4-5,8-12H,6-7H2,1-3H3/t8-,9-,10+,11+,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.29 g/mol  logS: -2.08508  SlogP: 2.7386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143428  Sterimol/B1: 2.14946  Sterimol/B2: 2.41269  Sterimol/B3: 4.81078
  Sterimol/B4: 5.36683  Sterimol/L: 12.1327 
 
 Surface and Volume Properties
  Accessible surface: 414.601  Positive charged surface: 305.81  Negative charged surface: 108.79  Volume: 211
  Hydrophobic surface: 313.543  Hydrophilic surface: 101.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.