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NCID-ZINC01583089

 MMsINC code: MMs02239999
Type: Neutral
Formula: C12H14O4
SMILES:   O(C(=O)CCC#CC#CCCC(OC)=O)C
InChI:   InChI=1/C12H14O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h7-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.54132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -1.79104  SlogP: 0.899616  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0104113  Sterimol/B1: 2.37508  Sterimol/B2: 2.37558  Sterimol/B3: 2.68106
  Sterimol/B4: 3.37124  Sterimol/L: 20.0949 
 
 Surface and Volume Properties
  Accessible surface: 523.855  Positive charged surface: 363.281  Negative charged surface: 108.786  Volume: 228.625
  Hydrophobic surface: 401.627  Hydrophilic surface: 122.228
 
 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.