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NCID-ZINC05103590

 MMsINC code: MMs02439965
Type: Ionized
Formula: C18H12O4-2
SMILES:   O=C([O-])/C(=C/c1ccccc1)/C(=C\c1ccccc1)/C(=O)[O-]
InChI:   InChI=1/C18H14O4/c19-17(20)15(11-13-7-3-1-4-8-13)16(18(21)22)12-14-9-5-2-6-10-14/h1-12H,(H,19,20)(H,21,22)/p-2/b15-11-,16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.29 g/mol  logS: -4.66974  SlogP: 0.6534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143582  Sterimol/B1: 2.54932  Sterimol/B2: 3.74842  Sterimol/B3: 3.97489
  Sterimol/B4: 8.81944  Sterimol/L: 12.2891 
 
 Surface and Volume Properties
  Accessible surface: 506.209  Positive charged surface: 229.64  Negative charged surface: 276.568  Volume: 278.625
  Hydrophobic surface: 365.049  Hydrophilic surface: 141.16
 
 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:


MMs02439964
NCID-ZINC05103590