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PUBCHEM-ZINC05760921

 MMsINC code: MMs03374144
Type: Neutral
Formula: C6H14O2
SMILES:   O(C(CO)C)C(C)C
InChI:   InChI=1/C6H14O2/c1-5(2)8-6(3)4-7/h5-7H,4H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: -0.51227  SlogP: 0.7922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20786  Sterimol/B1: 2.39546  Sterimol/B2: 2.67069  Sterimol/B3: 3.6685
  Sterimol/B4: 4.19637  Sterimol/L: 9.4501 
 
 Surface and Volume Properties
  Accessible surface: 327.307  Positive charged surface: 246.831  Negative charged surface: 80.4757  Volume: 135.25
  Hydrophobic surface: 213.019  Hydrophilic surface: 114.288
 
 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.