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PUBCHEM-ZINC05861416

 MMsINC code: MMs03422066
Type: Ionized
Formula: C8H13O7-
SMILES:   O1C(C(=O)[O-])C(O)C(O)C(O)C1OCC
InChI:   InChI=1/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/p-1/t3-,4-,5+,6-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.185 g/mol  logS: 0.11873  SlogP: -3.4196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075127  Sterimol/B1: 2.57994  Sterimol/B2: 3.19171  Sterimol/B3: 4.79062
  Sterimol/B4: 5.2052  Sterimol/L: 11.7817 
 
 Surface and Volume Properties
  Accessible surface: 402.24  Positive charged surface: 254.208  Negative charged surface: 148.033  Volume: 181.625
  Hydrophobic surface: 175.407  Hydrophilic surface: 226.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03422065
PUBCHEM-ZINC05861416