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PUBCHEM-ZINC05761124

 MMsINC code: MMs03374358
Type: Neutral
Formula: C8H16O2
SMILES:   OC(=O)C(C(C(C)C)C)C
InChI:   InChI=1/C8H16O2/c1-5(2)6(3)7(4)8(9)10/h5-7H,1-4H3,(H,9,10)/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -2.05816  SlogP: 1.9992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235041  Sterimol/B1: 2.0596  Sterimol/B2: 2.90698  Sterimol/B3: 4.51164
  Sterimol/B4: 4.72612  Sterimol/L: 10.4945 
 
 Surface and Volume Properties
  Accessible surface: 334.868  Positive charged surface: 222.585  Negative charged surface: 112.283  Volume: 157
  Hydrophobic surface: 179.802  Hydrophilic surface: 155.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03374359
PUBCHEM-ZINC05761124