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CHEMSTAR-ZINC03147211

 MMsINC code: MMs01084171
Type: Ionized
Formula: C20H12O4-2
SMILES:   O=C([O-])c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C20H14O4/c21-19(22)17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(12-8-16)20(23)24/h1-12H,(H,21,22)(H,23,24)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.312 g/mol  logS: -6.69734  SlogP: 1.7476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155591  Sterimol/B1: 2.097  Sterimol/B2: 2.63389  Sterimol/B3: 3.56001
  Sterimol/B4: 4.53622  Sterimol/L: 19.3232 
 
 Surface and Volume Properties
  Accessible surface: 560.844  Positive charged surface: 235.034  Negative charged surface: 315.826  Volume: 300
  Hydrophobic surface: 378.544  Hydrophilic surface: 182.3
 
 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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MMs01084170
CHEMSTAR-ZINC03147211