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ACROSORGANICS-ZINC01577190

 MMsINC code: MMs00009429
Type: Neutral
Formula: C12H22O6
SMILES:   O(C(=O)C(O)C(O)C(OCCCC)=O)CCCC
InChI:   InChI=1/C12H22O6/c1-3-5-7-17-11(15)9(13)10(14)12(16)18-8-6-4-2/h9-10,13-14H,3-8H2,1-2H3/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.302 g/mol  logS: -2.0902  SlogP: 0.3948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372839  Sterimol/B1: 2.36473  Sterimol/B2: 2.69849  Sterimol/B3: 3.63766
  Sterimol/B4: 6.48006  Sterimol/L: 18.6677 
 
 Surface and Volume Properties
  Accessible surface: 552.498  Positive charged surface: 397.813  Negative charged surface: 154.685  Volume: 259
  Hydrophobic surface: 364.67  Hydrophilic surface: 187.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.