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ASINEX-ZINC04023310

 MMsINC code: MMs00297105
Type: Neutral
Formula: C13H24O2
SMILES:   O1CCCCCCCCCCCCC1=O
InChI:   InChI=1/C13H24O2/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-15-13/h1-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.333 g/mol  logS: -4.24132  SlogP: 3.8343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149815  Sterimol/B1: 2.50923  Sterimol/B2: 2.74308  Sterimol/B3: 3.39741
  Sterimol/B4: 7.74803  Sterimol/L: 10.6182 
 
 Surface and Volume Properties
  Accessible surface: 429.065  Positive charged surface: 333.56  Negative charged surface: 95.5047  Volume: 236.75
  Hydrophobic surface: 397.108  Hydrophilic surface: 31.957
 
 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.