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ACROSORGANICS-ZINC02039800

 MMsINC code: MMs00012656
Type: Neutral
Formula: C8H16O2
SMILES:   OC(=O)C(CCCCC)C
InChI:   InChI=1/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=0.944843 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: 0.0647719  Sterimol/B1: 2.77308  Sterimol/B2: 3.08073  Sterimol/B3: 3.39561
  Sterimol/B4: 3.78261  Sterimol/L: 13.0575 
 
 Surface and Volume Properties
  Accessible surface: 368.505  Positive charged surface: 265.749  Negative charged surface: 102.757  Volume: 160.875
  Hydrophobic surface: 234.389  Hydrophilic surface: 134.116
 
 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


MMs00012657
ACROSORGANICS-ZINC02039800