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PUBCHEM-ZINC05523633

 MMsINC code: MMs03296821
Type: Neutral
Formula: C9H16O2
SMILES:   OC(=O)\C=C(/CCCCC)\C
InChI:   InChI=1/C9H16O2/c1-3-4-5-6-8(2)7-9(10)11/h7H,3-6H2,1-2H3,(H,10,11)/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -2.80429  SlogP: 2.5976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758685  Sterimol/B1: 2.79992  Sterimol/B2: 3.30836  Sterimol/B3: 3.33619
  Sterimol/B4: 4.25555  Sterimol/L: 13.449 
 
 Surface and Volume Properties
  Accessible surface: 393.353  Positive charged surface: 272.601  Negative charged surface: 120.751  Volume: 173.875
  Hydrophobic surface: 275.02  Hydrophilic surface: 118.333
 
 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


MMs03296822
PUBCHEM-ZINC05523633