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PUBCHEM-ZINC02006402

 MMsINC code: MMs02846537
Type: Neutral
Formula: C8H16O2
SMILES:   OC(=O)C(CC(CC)C)C
InChI:   InChI=1/C8H16O2/c1-4-6(2)5-7(3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=13.0401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -2.05816  SlogP: 2.1433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17569  Sterimol/B1: 2.81939  Sterimol/B2: 3.30487  Sterimol/B3: 3.72526
  Sterimol/B4: 3.88958  Sterimol/L: 11.821 
 
 Surface and Volume Properties
  Accessible surface: 351.165  Positive charged surface: 239.468  Negative charged surface: 111.696  Volume: 158.375
  Hydrophobic surface: 201.845  Hydrophilic surface: 149.32
 
 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


MMs02846538
PUBCHEM-ZINC02006402