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ACROSORGANICS-ZINC00388764

 MMsINC code: MMs00007138
Type: Neutral
Formula: C6H12O3
SMILES:   O(C(=O)CC(O)C)CC
InChI:   InChI=1/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.6861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.33251  SlogP: 0.3204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0675879  Sterimol/B1: 2.54666  Sterimol/B2: 2.56355  Sterimol/B3: 3.02363
  Sterimol/B4: 3.70945  Sterimol/L: 12.0989 
 
 Surface and Volume Properties
  Accessible surface: 340.389  Positive charged surface: 245.27  Negative charged surface: 95.1189  Volume: 136.875
  Hydrophobic surface: 214.307  Hydrophilic surface: 126.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.