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PUBCHEM-ZINC06036441

 MMsINC code: MMs03506273
Type: Neutral
Formula: C7H14O4
SMILES:   O(C(=O)C(O)C)CCC(O)C
InChI:   InChI=1/C7H14O4/c1-5(8)3-4-11-7(10)6(2)9/h5-6,8-9H,3-4H2,1-2H3/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.185 g/mol  logS: -0.44982  SlogP: -0.3187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660808  Sterimol/B1: 2.58098  Sterimol/B2: 2.61425  Sterimol/B3: 3.43755
  Sterimol/B4: 4.26899  Sterimol/L: 13.0065 
 
 Surface and Volume Properties
  Accessible surface: 384.485  Positive charged surface: 275.067  Negative charged surface: 109.418  Volume: 159.5
  Hydrophobic surface: 210.959  Hydrophilic surface: 173.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.