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PUBCHEM-ZINC05308340

 MMsINC code: MMs03236277
Type: Neutral
Formula: C10H20O
SMILES:   OC(C\C=C\CCCCC)C
InChI:   InChI=1/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h7-8,10-11H,3-6,9H2,1-2H3/b8-7+/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.4866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -2.79809  SlogP: 2.8938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613509  Sterimol/B1: 2.53937  Sterimol/B2: 3.20083  Sterimol/B3: 3.276
  Sterimol/B4: 4.28736  Sterimol/L: 14.7285 
 
 Surface and Volume Properties
  Accessible surface: 430.114  Positive charged surface: 331.053  Negative charged surface: 99.0608  Volume: 192.5
  Hydrophobic surface: 324.1  Hydrophilic surface: 106.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.