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NCID-ZINC04536136

 MMsINC code: MMs02390289
Type: Neutral
Formula: C11H18O2
SMILES:   O1C(OCC1C)C1CC=CCC1C
InChI:   InChI=1/C11H18O2/c1-8-5-3-4-6-10(8)11-12-7-9(2)13-11/h3-4,8-11H,5-7H2,1-2H3/t8-,9-,10+,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.263 g/mol  logS: -1.75787  SlogP: 2.3501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145105  Sterimol/B1: 2.10763  Sterimol/B2: 2.46302  Sterimol/B3: 4.87361
  Sterimol/B4: 4.94187  Sterimol/L: 12.3025 
 
 Surface and Volume Properties
  Accessible surface: 402.462  Positive charged surface: 305.421  Negative charged surface: 97.0402  Volume: 194.125
  Hydrophobic surface: 317  Hydrophilic surface: 85.462
 
 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.