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CHEMBRIDGE-ZINC05009761

MMsINC code: MMs00825836

Type: Ionized
Formula: C12H12O4-2
SMILES:   O=C([O-])C(Cc1ccccc1C)CC(=O)[O-]
InChI:   InChI=1/C12H14O4/c1-8-4-2-3-5-9(8)6-10(12(15)16)7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/p-2/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.8759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.224 g/mol  logS: -2.04481  SlogP: -0.95641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106363  Sterimol/B1: 2.30825  Sterimol/B2: 3.15778  Sterimol/B3: 3.89652
  Sterimol/B4: 6.96558  Sterimol/L: 12.5345 
 
 Surface and Volume Properties
  Accessible surface: 406.852  Positive charged surface: 192.389  Negative charged surface: 214.463  Volume: 209.125
  Hydrophobic surface: 256.912  Hydrophilic surface: 149.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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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MMs00825835
CHEMBRIDGE-ZINC05009761