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MAYBRIDGE-ZINC02152327

 MMsINC code: MMs02158835
Type: Ionized
Formula: C12H20O4-2
SMILES:   O=C([O-])C(CCCCC(C(=O)[O-])(C)C)(C)C
InChI:   InChI=1/C12H22O4/c1-11(2,9(13)14)7-5-6-8-12(3,4)10(15)16/h5-8H2,1-4H3,(H,13,14)(H,15,16)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.288 g/mol  logS: -2.10802  SlogP: 0.099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116812  Sterimol/B1: 2.56188  Sterimol/B2: 3.22642  Sterimol/B3: 4.66516
  Sterimol/B4: 5.19879  Sterimol/L: 14.6814 
 
 Surface and Volume Properties
  Accessible surface: 461.525  Positive charged surface: 278.575  Negative charged surface: 182.95  Volume: 235.375
  Hydrophobic surface: 255.717  Hydrophilic surface: 205.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs02158834
MAYBRIDGE-ZINC02152327