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PUBCHEM-ZINC05514849

 MMsINC code: MMs03294262
Type: Neutral
Formula: C9H16O2
SMILES:   O1C(CCCC)C(CC1=O)C
InChI:   InChI=1/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -1.99243  SlogP: 2.1282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911138  Sterimol/B1: 2.55629  Sterimol/B2: 3.16916  Sterimol/B3: 3.88181
  Sterimol/B4: 4.90635  Sterimol/L: 11.8294 
 
 Surface and Volume Properties
  Accessible surface: 377.007  Positive charged surface: 266.323  Negative charged surface: 110.683  Volume: 170.875
  Hydrophobic surface: 269.403  Hydrophilic surface: 107.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.