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PUBCHEM-ZINC05833108

 MMsINC code: MMs03406556
Type: Neutral
Formula: C9H16O2
SMILES:   OC(=O)CC(CC\C=C\C)C
InChI:   InChI=1/C9H16O2/c1-3-4-5-6-8(2)7-9(10)11/h3-4,8H,5-7H2,1-2H3,(H,10,11)/b4-3+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=14.2868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -2.34941  SlogP: 2.4535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580061  Sterimol/B1: 2.5557  Sterimol/B2: 3.07474  Sterimol/B3: 3.62192
  Sterimol/B4: 3.81467  Sterimol/L: 13.9744 
 
 Surface and Volume Properties
  Accessible surface: 391.527  Positive charged surface: 265.482  Negative charged surface: 126.045  Volume: 173.75
  Hydrophobic surface: 256.003  Hydrophilic surface: 135.524
 
 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


MMs03406557
PUBCHEM-ZINC05833108