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PUBCHEM-ZINC02037564

 MMsINC code: MMs02862043
Type: Neutral
Formula: C10H20O2
SMILES:   OC(=O)CC(CCC(CC)C)C
InChI:   InChI=1/C10H20O2/c1-4-8(2)5-6-9(3)7-10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=16.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -3.40205  SlogP: 2.9235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625914  Sterimol/B1: 2.66109  Sterimol/B2: 3.18673  Sterimol/B3: 3.3976
  Sterimol/B4: 3.96546  Sterimol/L: 14.2814 
 
 Surface and Volume Properties
  Accessible surface: 410.169  Positive charged surface: 290.308  Negative charged surface: 119.861  Volume: 194.25
  Hydrophobic surface: 258.926  Hydrophilic surface: 151.243
 
 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


MMs02862044
PUBCHEM-ZINC02037564