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ENAMINE-ZINC06049136

MMsINC code: MMs01650929

Type: Neutral
Formula: C17H14O6
SMILES:   O1C(=O)C(C(=O)\C=C\c2ccc(cc2)C(OC)=O)=C(O)C=C1C
InChI:   InChI=1/C17H14O6/c1-10-9-14(19)15(17(21)23-10)13(18)8-5-11-3-6-12(7-4-11)16(20)22-2/h3-9,19H,1-2H3/b8-5+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.1337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.293 g/mol  logS: -4.22278  SlogP: 2.3282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00407388  Sterimol/B1: 2.37075  Sterimol/B2: 2.40896  Sterimol/B3: 2.49752
  Sterimol/B4: 6.97983  Sterimol/L: 18.0643 
 
 Surface and Volume Properties
  Accessible surface: 554.672  Positive charged surface: 329.175  Negative charged surface: 225.498  Volume: 286.125
  Hydrophobic surface: 396.952  Hydrophilic surface: 157.72
 
 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.