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PUBCHEM-ZINC02569300

 MMsINC code: MMs02902461
Type: Neutral
Formula: C10H18O4
SMILES:   O(C(CCC)CC(OCC)=O)C(=O)C
InChI:   InChI=1/C10H18O4/c1-4-6-9(14-8(3)11)7-10(12)13-5-2/h9H,4-7H2,1-3H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.25 g/mol  logS: -1.66757  SlogP: 1.6714  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0523551  Sterimol/B1: 2.49469  Sterimol/B2: 2.90686  Sterimol/B3: 3.09306
  Sterimol/B4: 6.95777  Sterimol/L: 14.532 
 
 Surface and Volume Properties
  Accessible surface: 457.507  Positive charged surface: 328.238  Negative charged surface: 129.269  Volume: 206.75
  Hydrophobic surface: 352.11  Hydrophilic surface: 105.397
 
 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.