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FRINTON-ZINC01576862

 MMsINC code: MMs01727859
Type: Neutral
Formula: C12H22O4
SMILES:   O(C(=O)CCC(OCCCC)=O)CCCC
InChI:   InChI=1/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.78115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.304 g/mol  logS: -2.25912  SlogP: 2.4532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0139098  Sterimol/B1: 2.37507  Sterimol/B2: 2.3759  Sterimol/B3: 2.86249
  Sterimol/B4: 3.67507  Sterimol/L: 20.7463 
 
 Surface and Volume Properties
  Accessible surface: 538.235  Positive charged surface: 406.412  Negative charged surface: 131.824  Volume: 246.375
  Hydrophobic surface: 413.709  Hydrophilic surface: 124.526
 
 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.