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PUBCHEM-ZINC05158090

 MMsINC code: MMs03214414
Type: Neutral
Formula: C12H20O3
SMILES:   O(CCCCCCCC#CC)C(OC)=O
InChI:   InChI=1/C12H20O3/c1-3-4-5-6-7-8-9-10-11-15-12(13)14-2/h5-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.57085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.289 g/mol  logS: -3.46915  SlogP: 3.13331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164941  Sterimol/B1: 2.1104  Sterimol/B2: 2.37519  Sterimol/B3: 2.37545
  Sterimol/B4: 4.10994  Sterimol/L: 20.3089 
 
 Surface and Volume Properties
  Accessible surface: 521.759  Positive charged surface: 389.274  Negative charged surface: 132.485  Volume: 235.625
  Hydrophobic surface: 416.787  Hydrophilic surface: 104.972
 
 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.