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PUBCHEM-ZINC05133276

 MMsINC code: MMs03208192
Type: Neutral
Formula: C8H14O
SMILES:   OC1CCCC=CCC1
InChI:   InChI=1/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-2,8-9H,3-7H2/b2-1+/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -0.72526  SlogP: 1.8676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27497  Sterimol/B1: 3.00278  Sterimol/B2: 3.08174  Sterimol/B3: 3.17027
  Sterimol/B4: 4.5362  Sterimol/L: 8.73998 
 
 Surface and Volume Properties
  Accessible surface: 309.055  Positive charged surface: 226.307  Negative charged surface: 82.748  Volume: 141.5
  Hydrophobic surface: 243.875  Hydrophilic surface: 65.18
 
 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.