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ACROSORGANICS-ZINC01747135

 MMsINC code: MMs00011815
Type: Ionized
Formula: C7H8O5-2
SMILES:   O=C(CCC(=O)[O-])CCC(=O)[O-]
InChI:   InChI=1/C7H10O5/c8-5(1-3-6(9)10)2-4-7(11)12/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)=6.29187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.136 g/mol  logS: 0.03785  SlogP: -2.3843  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0438504  Sterimol/B1: 2.35646  Sterimol/B2: 2.38966  Sterimol/B3: 2.90391
  Sterimol/B4: 3.76635  Sterimol/L: 13.2939 
 
 Surface and Volume Properties
  Accessible surface: 356.841  Positive charged surface: 180.784  Negative charged surface: 176.057  Volume: 149.5
  Hydrophobic surface: 131.344  Hydrophilic surface: 225.497
 
 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:


MMs00011814
ACROSORGANICS-ZINC01747135