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PUBCHEM-ZINC05822174

 MMsINC code: MMs03401170
Type: Neutral
Formula: C10H20O
SMILES:   OC(C(CCCC)CC)C=C
InChI:   InChI=1/C10H20O/c1-4-7-8-9(5-2)10(11)6-3/h6,9-11H,3-5,7-8H2,1-2H3/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -2.67586  SlogP: 2.7497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153573  Sterimol/B1: 2.21058  Sterimol/B2: 2.88165  Sterimol/B3: 3.97161
  Sterimol/B4: 6.0125  Sterimol/L: 12.5185 
 
 Surface and Volume Properties
  Accessible surface: 395.603  Positive charged surface: 271.089  Negative charged surface: 124.514  Volume: 189.75
  Hydrophobic surface: 270.971  Hydrophilic surface: 124.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.