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ALFAAESAR-ZINC02390327

 MMsINC code: MMs00023174
Type: Neutral
Formula: C7H12O
SMILES:   OC(CC)C#CCC
InChI:   InChI=1/C7H12O/c1-3-5-6-7(8)4-2/h7-8H,3-4H2,1-2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.853448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -1.68125  SlogP: 1.17071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101359  Sterimol/B1: 2.46172  Sterimol/B2: 2.66413  Sterimol/B3: 3.58272
  Sterimol/B4: 3.76321  Sterimol/L: 11.3435 
 
 Surface and Volume Properties
  Accessible surface: 339.271  Positive charged surface: 242.91  Negative charged surface: 96.3605  Volume: 135.125
  Hydrophobic surface: 222.426  Hydrophilic surface: 116.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.