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ACROSORGANICS-ZINC01849774

 MMsINC code: MMs00012104
Type: Neutral
Formula: C8H16O2
SMILES:   OC(=O)C(CCCC)CC
InChI:   InChI=1/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=8.82479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -2.05816  SlogP: 2.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081401  Sterimol/B1: 2.63442  Sterimol/B2: 3.20749  Sterimol/B3: 3.72713
  Sterimol/B4: 3.98825  Sterimol/L: 12.195 
 
 Surface and Volume Properties
  Accessible surface: 362.178  Positive charged surface: 269.383  Negative charged surface: 92.7953  Volume: 161.875
  Hydrophobic surface: 244.093  Hydrophilic surface: 118.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00012105
ACROSORGANICS-ZINC01849774