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ACROSORGANICS-ZINC03861233

 MMsINC code: MMs00015788
Type: Neutral
Formula: C13H24O
SMILES:   O=C1CCCCCCCCCCCC1
InChI:   InChI=1/C13H24O/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-13/h1-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.334 g/mol  logS: -4.35987  SlogP: 4.2503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177452  Sterimol/B1: 2.56776  Sterimol/B2: 2.76956  Sterimol/B3: 3.56589
  Sterimol/B4: 7.54144  Sterimol/L: 10.0303 
 
 Surface and Volume Properties
  Accessible surface: 410.012  Positive charged surface: 313.569  Negative charged surface: 96.443  Volume: 227.625
  Hydrophobic surface: 377.588  Hydrophilic surface: 32.424
 
 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.