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PUBCHEM-ZINC05455596

 MMsINC code: MMs03274483
Type: Neutral
Formula: C11H20O
SMILES:   OCCC1C2CC(CC2)C1(C)C
InChI:   InChI=1/C11H20O/c1-11(2)9-4-3-8(7-9)10(11)5-6-12/h8-10,12H,3-7H2,1-2H3/t8-,9+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -3.83466  SlogP: 2.4411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.386019  Sterimol/B1: 2.39637  Sterimol/B2: 2.7837  Sterimol/B3: 4.37299
  Sterimol/B4: 6.188  Sterimol/L: 10.4646 
 
 Surface and Volume Properties
  Accessible surface: 364.429  Positive charged surface: 278.343  Negative charged surface: 86.0856  Volume: 189.125
  Hydrophobic surface: 281.563  Hydrophilic surface: 82.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.