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ACROSORGANICS-ZINC01586314

 MMsINC code: MMs00009529
Type: Neutral
Formula: C7H14O2
SMILES:   O(C(=O)C)CCCCC
InChI:   InChI=1/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.12953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -1.56549  SlogP: 1.7397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415938  Sterimol/B1: 2.37602  Sterimol/B2: 2.5123  Sterimol/B3: 2.98084
  Sterimol/B4: 3.14512  Sterimol/L: 13.2616 
 
 Surface and Volume Properties
  Accessible surface: 362.413  Positive charged surface: 262.878  Negative charged surface: 99.5347  Volume: 145
  Hydrophobic surface: 289.703  Hydrophilic surface: 72.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.