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ACROSORGANICS-ZINC02043770

 MMsINC code: MMs00012788
Type: Neutral
Formula: C10H20O2
SMILES:   OC(=O)CCCCCCC(C)C
InChI:   InChI=1/C10H20O2/c1-9(2)7-5-3-4-6-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=1.59794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -3.40205  SlogP: 3.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416469  Sterimol/B1: 2.39923  Sterimol/B2: 2.802  Sterimol/B3: 3.10683
  Sterimol/B4: 4.33626  Sterimol/L: 15.6334 
 
 Surface and Volume Properties
  Accessible surface: 430.48  Positive charged surface: 322.721  Negative charged surface: 107.759  Volume: 196.25
  Hydrophobic surface: 290.827  Hydrophilic surface: 139.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00012789
ACROSORGANICS-ZINC02043770