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NCID-ZINC04536699

 MMsINC code: MMs02390448
Type: Ionized
Formula: C9H10O4-2
SMILES:   O=C([O-])\C(=C/C(=O)[O-])\C1CCCC1
InChI:   InChI=1/C9H12O4/c10-8(11)5-7(9(12)13)6-3-1-2-4-6/h5-6H,1-4H2,(H,10,11)(H,12,13)/p-2/b7-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.175 g/mol  logS: -2.58473  SlogP: -1.3972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195698  Sterimol/B1: 2.86443  Sterimol/B2: 3.13896  Sterimol/B3: 3.99528
  Sterimol/B4: 5.64145  Sterimol/L: 10.7452 
 
 Surface and Volume Properties
  Accessible surface: 355.287  Positive charged surface: 188.609  Negative charged surface: 166.678  Volume: 166.375
  Hydrophobic surface: 183.571  Hydrophilic surface: 171.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02390447
NCID-ZINC04536699