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NCID-ZINC01694412

 MMsINC code: MMs02325613
Type: Neutral
Formula: C12H20O4
SMILES:   O(C(=O)C(C(OCC)=O)C1CCCC1)CC
InChI:   InChI=1/C12H20O4/c1-3-15-11(13)10(12(14)16-4-2)9-7-5-6-8-9/h9-10H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.288 g/mol  logS: -3.10383  SlogP: 1.919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583165  Sterimol/B1: 2.70253  Sterimol/B2: 3.267  Sterimol/B3: 3.32786
  Sterimol/B4: 6.11639  Sterimol/L: 14.4481 
 
 Surface and Volume Properties
  Accessible surface: 466.632  Positive charged surface: 359.643  Negative charged surface: 106.99  Volume: 232.625
  Hydrophobic surface: 369.245  Hydrophilic surface: 97.387
 
 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.