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NCID-ZINC02042859

 MMsINC code: MMs02379311
Type: Neutral
Formula: C12H20O5
SMILES:   O1CCCCC1C(C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C12H20O5/c1-3-15-11(13)10(12(14)16-4-2)9-7-5-6-8-17-9/h9-10H,3-8H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.287 g/mol  logS: -1.71457  SlogP: 1.2979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103781  Sterimol/B1: 2.67199  Sterimol/B2: 3.61775  Sterimol/B3: 3.99299
  Sterimol/B4: 7.75282  Sterimol/L: 13.0301 
 
 Surface and Volume Properties
  Accessible surface: 487.289  Positive charged surface: 384.411  Negative charged surface: 102.878  Volume: 240.875
  Hydrophobic surface: 393.702  Hydrophilic surface: 93.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.