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PUBCHEM-ZINC05158772

 MMsINC code: MMs03214857
Type: Neutral
Formula: C11H20O
SMILES:   O(C(CCC=C(C)C)(C=C)C)C
InChI:   InChI=1/C11H20O/c1-6-11(4,12-5)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -2.42424  SlogP: 3.3239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147213  Sterimol/B1: 2.61592  Sterimol/B2: 3.5529  Sterimol/B3: 3.84779
  Sterimol/B4: 5.20252  Sterimol/L: 12.1862 
 
 Surface and Volume Properties
  Accessible surface: 414.776  Positive charged surface: 299.64  Negative charged surface: 115.136  Volume: 202.625
  Hydrophobic surface: 348.782  Hydrophilic surface: 65.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.