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PUBCHEM-ZINC02508023

 MMsINC code: MMs02890686
Type: Ionized
Formula: C7H8O5-2
SMILES:   O=C(CCCCC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.136 g/mol  logS: -0.60185  SlogP: -2.3843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421309  Sterimol/B1: 2.37567  Sterimol/B2: 2.37648  Sterimol/B3: 3.01962
  Sterimol/B4: 3.78209  Sterimol/L: 13.3787 
 
 Surface and Volume Properties
  Accessible surface: 354.333  Positive charged surface: 174.333  Negative charged surface: 180  Volume: 147.25
  Hydrophobic surface: 124.926  Hydrophilic surface: 229.407
 
 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:


MMs02890685
PUBCHEM-ZINC02508023