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MAYBRIDGE-ZINC04344390

 MMsINC code: MMs02169780
Type: Ionized
Formula: C14H15O6-
SMILES:   O1C2C3C=CC(C2OC1(C)C)C(C(OC)=O)=C3C(=O)[O-]
InChI:   InChI=1/C14H16O6/c1-14(2)19-10-6-4-5-7(11(10)20-14)9(13(17)18-3)8(6)12(15)16/h4-7,10-11H,1-3H3,(H,15,16)/p-1/t6-,7+,10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.268 g/mol  logS: -2.24096  SlogP: -0.4582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243492  Sterimol/B1: 2.88505  Sterimol/B2: 3.16736  Sterimol/B3: 5.63567
  Sterimol/B4: 6.15328  Sterimol/L: 13.0292 
 
 Surface and Volume Properties
  Accessible surface: 481.8  Positive charged surface: 304.703  Negative charged surface: 177.097  Volume: 246.75
  Hydrophobic surface: 277.206  Hydrophilic surface: 204.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02169779
MAYBRIDGE-ZINC04344390