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PUBCHEM-ZINC05820516

 MMsINC code: MMs03399502
Type: Neutral
Formula: C10H18O2
SMILES:   OC(\C=C\C=O)CCCCCC
InChI:   InChI=1/C10H18O2/c1-2-3-4-5-7-10(12)8-6-9-11/h6,8-10,12H,2-5,7H2,1H3/b8-6+/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.78817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.51623  SlogP: 2.0728  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0556201  Sterimol/B1: 2.78174  Sterimol/B2: 3.05862  Sterimol/B3: 3.212
  Sterimol/B4: 4.04487  Sterimol/L: 15.7761 
 
 Surface and Volume Properties
  Accessible surface: 429.45  Positive charged surface: 308.197  Negative charged surface: 121.253  Volume: 193.125
  Hydrophobic surface: 287.481  Hydrophilic surface: 141.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.