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PUBCHEM-ZINC05996802

 MMsINC code: MMs03480816
Type: Neutral
Formula: C16H14O7
SMILES:   O1C=2C(=C(O)C(C(C(OC)=O)C(OC)=O)=C1C=C)C(=O)C=CC=2
InChI:   InChI=1/C16H14O7/c1-4-9-12(13(15(19)21-2)16(20)22-3)14(18)11-8(17)6-5-7-10(11)23-9/h4-7,13,18H,1H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.281 g/mol  logS: -3.47733  SlogP: 1.2538  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.359477  Sterimol/B1: 2.1654  Sterimol/B2: 4.63857  Sterimol/B3: 6.39282
  Sterimol/B4: 8.40748  Sterimol/L: 13.9557 
 
 Surface and Volume Properties
  Accessible surface: 533.615  Positive charged surface: 345.663  Negative charged surface: 187.951  Volume: 277.375
  Hydrophobic surface: 383.338  Hydrophilic surface: 150.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.