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PUBCHEM-ZINC01845881

 MMsINC code: MMs02823915
Type: Neutral
Formula: C8H14O2
SMILES:   O=CCCCCCCC=O
InChI:   InChI=1/C8H14O2/c9-7-5-3-1-2-4-6-8-10/h7-8H,1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.4283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -0.85346  SlogP: 1.7248  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0566895  Sterimol/B1: 2.21013  Sterimol/B2: 2.37586  Sterimol/B3: 2.60247
  Sterimol/B4: 3.14246  Sterimol/L: 13.8914 
 
 Surface and Volume Properties
  Accessible surface: 371.199  Positive charged surface: 266.018  Negative charged surface: 105.181  Volume: 157.375
  Hydrophobic surface: 243.619  Hydrophilic surface: 127.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.