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PUBCHEM-ZINC04975699

 MMsINC code: MMs03186928
Type: Neutral
Formula: C12H22O5
SMILES:   O(CCOCCOC=C)CCOCCOC=C
InChI:   InChI=1/C12H22O5/c1-3-13-5-7-15-9-11-17-12-10-16-8-6-14-4-2/h3-4H,1-2,5-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.303 g/mol  logS: -0.58614  SlogP: 1.3564  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107848  Sterimol/B1: 2.57452  Sterimol/B2: 3.48884  Sterimol/B3: 4.17971
  Sterimol/B4: 5.3493  Sterimol/L: 18.3384 
 
 Surface and Volume Properties
  Accessible surface: 602.027  Positive charged surface: 462.261  Negative charged surface: 139.765  Volume: 257.625
  Hydrophobic surface: 497.821  Hydrophilic surface: 104.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.