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NCID-ZINC04706091

 MMsINC code: MMs02394751
Type: Neutral
Formula: C11H18O2
SMILES:   O1C(C)C(OC1C1CCC=CC1)C
InChI:   InChI=1/C11H18O2/c1-8-9(2)13-11(12-8)10-6-4-3-5-7-10/h3-4,8-11H,5-7H2,1-2H3/t8-,9-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.263 g/mol  logS: -1.56986  SlogP: 2.4926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800583  Sterimol/B1: 2.4425  Sterimol/B2: 2.54289  Sterimol/B3: 3.5943
  Sterimol/B4: 5.79158  Sterimol/L: 12.3079 
 
 Surface and Volume Properties
  Accessible surface: 410.397  Positive charged surface: 304.267  Negative charged surface: 106.131  Volume: 195
  Hydrophobic surface: 319.497  Hydrophilic surface: 90.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.