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NCID-ZINC01703342

 MMsINC code: MMs02332409
Type: Ionized
Formula: C9H12O5-2
SMILES:   O=C(CCCC(=O)[O-])CCCC(=O)[O-]
InChI:   InChI=1/C9H14O5/c10-7(3-1-5-8(11)12)4-2-6-9(13)14/h1-6H2,(H,11,12)(H,13,14)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.19 g/mol  logS: -0.36569  SlogP: -1.6041  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0297694  Sterimol/B1: 2.37451  Sterimol/B2: 2.37645  Sterimol/B3: 2.94598
  Sterimol/B4: 3.00929  Sterimol/L: 15.9152 
 
 Surface and Volume Properties
  Accessible surface: 414.1  Positive charged surface: 231.025  Negative charged surface: 183.075  Volume: 185
  Hydrophobic surface: 186.914  Hydrophilic surface: 227.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02332408
NCID-ZINC01703342