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CHEMBLOCK-ZINC04546062

 MMsINC code: MMs00556049
Type: Ionized
Formula: C9H7O3-
SMILES:   o1cccc1\C=C\C=C\C(=O)[O-]
InChI:   InChI=1/C9H8O3/c10-9(11)6-2-1-4-8-5-3-7-12-8/h1-7H,(H,10,11)/p-1/b4-1+,6-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.87523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.152 g/mol  logS: -2.37794  SlogP: 0.5989  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.0376e-08  Sterimol/B1: 2.09731  Sterimol/B2: 2.09771  Sterimol/B3: 3.46847
  Sterimol/B4: 3.73923  Sterimol/L: 13.7208 
 
 Surface and Volume Properties
  Accessible surface: 368.772  Positive charged surface: 153.672  Negative charged surface: 215.1  Volume: 158.25
  Hydrophobic surface: 249.949  Hydrophilic surface: 118.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs00556048
CHEMBLOCK-ZINC04546062