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PUBCHEM-ZINC05768301

 MMsINC code: MMs03380797
Type: Neutral
Formula: C9H16O4
SMILES:   O(C(COC(=O)CC)C)C(=O)CC
InChI:   InChI=1/C9H16O4/c1-4-8(10)12-6-7(3)13-9(11)5-2/h7H,4-6H2,1-3H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -1.15235  SlogP: 1.2813  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0697879  Sterimol/B1: 2.56234  Sterimol/B2: 3.13787  Sterimol/B3: 3.30349
  Sterimol/B4: 5.44824  Sterimol/L: 14.1993 
 
 Surface and Volume Properties
  Accessible surface: 438.153  Positive charged surface: 313.355  Negative charged surface: 124.797  Volume: 191.125
  Hydrophobic surface: 310.399  Hydrophilic surface: 127.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.