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PUBCHEM-ZINC04533471

 MMsINC code: MMs03130707
Type: Neutral
Formula: C12H22O2
SMILES:   O1CCCCCCCCCCCC1=O
InChI:   InChI=1/C12H22O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h1-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.306 g/mol  logS: -3.7261  SlogP: 3.4442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164576  Sterimol/B1: 2.51182  Sterimol/B2: 2.57106  Sterimol/B3: 3.65005
  Sterimol/B4: 7.54122  Sterimol/L: 10.6285 
 
 Surface and Volume Properties
  Accessible surface: 399.432  Positive charged surface: 307.282  Negative charged surface: 92.1498  Volume: 220.625
  Hydrophobic surface: 364.203  Hydrophilic surface: 35.229
 
 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.