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SIAL-ZINC04569505

 MMsINC code: MMs03923820
Type: Ionized
Formula: C10H14O4-2
SMILES:   O=C([O-])C1CCCCCCC1C(=O)[O-]
InChI:   InChI=1/C10H16O4/c11-9(12)7-5-3-1-2-4-6-8(7)10(13)14/h7-8H,1-6H2,(H,11,12)(H,13,14)/p-2/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -2.22934  SlogP: -0.9272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270008  Sterimol/B1: 3.27403  Sterimol/B2: 3.32598  Sterimol/B3: 3.464
  Sterimol/B4: 4.81702  Sterimol/L: 9.559 
 
 Surface and Volume Properties
  Accessible surface: 368.275  Positive charged surface: 211.226  Negative charged surface: 157.048  Volume: 184.625
  Hydrophobic surface: 222.861  Hydrophilic surface: 145.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03923819
SIAL-ZINC04569505