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PUBCHEM-ZINC05132144

 MMsINC code: MMs03207108
Type: Ionized
Formula: C15H15O3-
SMILES:   o1cccc1\C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C
InChI:   InChI=1/C15H16O3/c1-12(8-9-14-7-4-10-18-14)5-3-6-13(2)11-15(16)17/h3-11H,1-2H3,(H,16,17)/p-1/b6-3+,9-8-,12-5-,13-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.282 g/mol  logS: -5.30418  SlogP: 2.4915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135479  Sterimol/B1: 2.22072  Sterimol/B2: 3.6252  Sterimol/B3: 4.98702
  Sterimol/B4: 6.81248  Sterimol/L: 15.2452 
 
 Surface and Volume Properties
  Accessible surface: 511.551  Positive charged surface: 261.979  Negative charged surface: 249.572  Volume: 252.375
  Hydrophobic surface: 406.273  Hydrophilic surface: 105.278
 
 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:


MMs03207107
PUBCHEM-ZINC05132144