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ALFAAESAR-ZINC01684884

 MMsINC code: MMs00021830
Type: Neutral
Formula: C12H22O4
SMILES:   O(C(=O)CCCCCCCCC(O)=O)CC
InChI:   InChI=1/C12H22O4/c1-2-16-12(15)10-8-6-4-3-5-7-9-11(13)14/h2-10H2,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.0629769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.304 g/mol  logS: -2.55002  SlogP: 2.7549  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0167919  Sterimol/B1: 2.3749  Sterimol/B2: 2.37605  Sterimol/B3: 2.8463
  Sterimol/B4: 3.5501  Sterimol/L: 20.5109 
 
 Surface and Volume Properties
  Accessible surface: 525.431  Positive charged surface: 393.202  Negative charged surface: 132.23  Volume: 242
  Hydrophobic surface: 363.928  Hydrophilic surface: 161.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00021831
ALFAAESAR-ZINC01684884