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CHEMSTAR-ZINC04015272

 MMsINC code: MMs01086795
Type: Neutral
Formula: C12H20O4
SMILES:   O1CCOC(=O)CCCCCCCCC1=O
InChI:   InChI=1/C12H20O4/c13-11-7-5-3-1-2-4-6-8-12(14)16-10-9-15-11/h1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.288 g/mol  logS: -2.78398  SlogP: 2.2072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155386  Sterimol/B1: 2.67706  Sterimol/B2: 2.84613  Sterimol/B3: 3.49472
  Sterimol/B4: 8.19446  Sterimol/L: 11.1847 
 
 Surface and Volume Properties
  Accessible surface: 424.902  Positive charged surface: 315.467  Negative charged surface: 109.435  Volume: 229.25
  Hydrophobic surface: 353.063  Hydrophilic surface: 71.839
 
 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.