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NCID-ZINC01556516

 MMsINC code: MMs02219942
Type: Neutral
Formula: C10H18O4
SMILES:   O(C(C)C)C(=O)CCC(OC(C)C)=O
InChI:   InChI=1/C10H18O4/c1-7(2)13-9(11)5-6-10(12)14-8(3)4/h7-8H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.25 g/mol  logS: -1.47956  SlogP: 1.6698  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0464082  Sterimol/B1: 1.99892  Sterimol/B2: 2.66055  Sterimol/B3: 3.61785
  Sterimol/B4: 4.67751  Sterimol/L: 15.5544 
 
 Surface and Volume Properties
  Accessible surface: 462.788  Positive charged surface: 323.516  Negative charged surface: 139.272  Volume: 209.25
  Hydrophobic surface: 316.658  Hydrophilic surface: 146.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.