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NCID-ZINC01712656

 MMsINC code: MMs02339380
Type: Neutral
Formula: C12H20O5
SMILES:   OC(=O)CCC(C(C)C)(C(=O)C)CCC(O)=O
InChI:   InChI=1/C12H20O5/c1-8(2)12(9(3)13,6-4-10(14)15)7-5-11(16)17/h8H,4-7H2,1-3H3,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.287 g/mol  logS: -1.077  SlogP: 1.9474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348232  Sterimol/B1: 2.09371  Sterimol/B2: 3.1176  Sterimol/B3: 5.61792
  Sterimol/B4: 6.11482  Sterimol/L: 12.4702 
 
 Surface and Volume Properties
  Accessible surface: 443.47  Positive charged surface: 263.148  Negative charged surface: 180.322  Volume: 232
  Hydrophobic surface: 187.724  Hydrophilic surface: 255.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02339381
NCID-ZINC01712656