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PUBCHEM-ZINC04569682

 MMsINC code: MMs03135848
Type: Neutral
Formula: C11H22O2
SMILES:   O1C(C(O)CC)C1CCCCCC
InChI:   InChI=1/C11H22O2/c1-3-5-6-7-8-10-11(13-10)9(12)4-2/h9-12H,3-8H2,1-2H3/t9-,10+,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -2.79832  SlogP: 2.4951  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0352462  Sterimol/B1: 2.96247  Sterimol/B2: 2.97861  Sterimol/B3: 3.44068
  Sterimol/B4: 3.67295  Sterimol/L: 17.2226 
 
 Surface and Volume Properties
  Accessible surface: 465.037  Positive charged surface: 350.402  Negative charged surface: 114.635  Volume: 216.375
  Hydrophobic surface: 364.047  Hydrophilic surface: 100.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.