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NCID-ZINC01628113

 MMsINC code: MMs02273952
Type: Ionized
Formula: C7H4O8-4
SMILES:   O=C([O-])C(CC(C(=O)[O-])C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C7H8O8/c8-4(9)2(5(10)11)1-3(6(12)13)7(14)15/h2-3H,1H2,(H,8,9)(H,10,11)(H,12,13)(H,14,15)/p-4

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.101 g/mol  logS: -0.33043  SlogP: -6.3915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286698  Sterimol/B1: 2.93931  Sterimol/B2: 4.05918  Sterimol/B3: 4.06468
  Sterimol/B4: 4.29915  Sterimol/L: 9.71433 
 
 Surface and Volume Properties
  Accessible surface: 356.619  Positive charged surface: 87.7864  Negative charged surface: 268.833  Volume: 154.625
  Hydrophobic surface: 35.6603  Hydrophilic surface: 320.9587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 8  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:


MMs02273951
NCID-ZINC01628113