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NCID-ZINC04783218

 MMsINC code: MMs02405686
Type: Ionized
Formula: C10H8O4-2
SMILES:   O=C([O-])\C=C/C=C\C=C\C=C\C(=O)[O-]
InChI:   InChI=1/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)/p-2/b3-1+,4-2+,7-5-,8-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.17 g/mol  logS: -3.3802  SlogP: -1.289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00163299  Sterimol/B1: 2.23719  Sterimol/B2: 2.37258  Sterimol/B3: 2.77155
  Sterimol/B4: 4.40807  Sterimol/L: 16.2053 
 
 Surface and Volume Properties
  Accessible surface: 416.697  Positive charged surface: 160.375  Negative charged surface: 256.322  Volume: 182.25
  Hydrophobic surface: 199.162  Hydrophilic surface: 217.535
 
 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:


MMs02405685
NCID-ZINC04783218