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PUBCHEM-ZINC02001205

 MMsINC code: MMs02843467
Type: Neutral
Formula: C9H18O2
SMILES:   OC(=O)C(CCCC(C)C)C
InChI:   InChI=1/C9H18O2/c1-7(2)5-4-6-8(3)9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=8.77058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.57338  SlogP: 2.5334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106938  Sterimol/B1: 2.78431  Sterimol/B2: 2.94906  Sterimol/B3: 3.84583
  Sterimol/B4: 3.91374  Sterimol/L: 13.0402 
 
 Surface and Volume Properties
  Accessible surface: 388.014  Positive charged surface: 277.15  Negative charged surface: 110.864  Volume: 177.75
  Hydrophobic surface: 238.275  Hydrophilic surface: 149.739
 
 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


MMs02843468
PUBCHEM-ZINC02001205