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NCID-ZINC01677794

 MMsINC code: MMs02312741
Type: Neutral
Formula: C12H24O2
SMILES:   O(C(=O)CCCCCC)CCCCC
InChI:   InChI=1/C12H24O2/c1-3-5-7-8-10-12(13)14-11-9-6-4-2/h3-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.92864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.322 g/mol  logS: -3.82814  SlogP: 3.6902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0180204  Sterimol/B1: 2.37534  Sterimol/B2: 2.37541  Sterimol/B3: 2.58606
  Sterimol/B4: 3.29085  Sterimol/L: 19.6196 
 
 Surface and Volume Properties
  Accessible surface: 511.616  Positive charged surface: 406.239  Negative charged surface: 105.376  Volume: 236.125
  Hydrophobic surface: 427.906  Hydrophilic surface: 83.71
 
 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.