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SIAL-ZINC04528958

 MMsINC code: MMs03917036
Type: Neutral
Formula: C9H14O2
SMILES:   OC(=O)\C=C\1/CCCCC/1C
InChI:   InChI=1/C9H14O2/c1-7-4-2-3-5-8(7)6-9(10)11/h6-7H,2-5H2,1H3,(H,10,11)/b8-6+/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=33.2637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.209 g/mol  logS: -2.70225  SlogP: 2.2075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129703  Sterimol/B1: 2.14063  Sterimol/B2: 2.97383  Sterimol/B3: 2.98953
  Sterimol/B4: 6.78761  Sterimol/L: 10.6104 
 
 Surface and Volume Properties
  Accessible surface: 345.568  Positive charged surface: 243.591  Negative charged surface: 101.977  Volume: 160.75
  Hydrophobic surface: 231.607  Hydrophilic surface: 113.961
 
 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


MMs03917037
SIAL-ZINC04528958