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PUBCHEM-ZINC06021859

 MMsINC code: MMs03497063
Type: Ionized
Formula: C9H13O8-
SMILES:   O1C(C(O)C(O)CO)C(O)C(O)C=C1C(=O)[O-]
InChI:   InChI=1/C9H14O8/c10-2-4(12)7(14)8-6(13)3(11)1-5(17-8)9(15)16/h1,3-4,6-8,10-14H,2H2,(H,15,16)/p-1/t3-,4-,6-,7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.195 g/mol  logS: 0.4248  SlogP: -4.5451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762503  Sterimol/B1: 2.72831  Sterimol/B2: 3.3552  Sterimol/B3: 4.68668
  Sterimol/B4: 4.75485  Sterimol/L: 12.2108 
 
 Surface and Volume Properties
  Accessible surface: 413.206  Positive charged surface: 246.924  Negative charged surface: 166.283  Volume: 200.75
  Hydrophobic surface: 140.141  Hydrophilic surface: 273.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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:


MMs03497062
PUBCHEM-ZINC06021859