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IBS-ZINC02094767

 MMsINC code: MMs01783257
Type: Ionized
Formula: C21H16O7-2
SMILES:   O1c2c(ccc(OC(C(=O)[O-])c3ccccc3)c2C)C(C)=C(CC(=O)[O-])C1=O
InChI:   InChI=1/C21H18O7/c1-11-14-8-9-16(27-19(20(24)25)13-6-4-3-5-7-13)12(2)18(14)28-21(26)15(11)10-17(22)23/h3-9,19H,10H2,1-2H3,(H,22,23)(H,24,25)/p-2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.352 g/mol  logS: -5.48424  SlogP: 0.79302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414151  Sterimol/B1: 2.78753  Sterimol/B2: 2.96227  Sterimol/B3: 4.78615
  Sterimol/B4: 6.6201  Sterimol/L: 18.6668 
 
 Surface and Volume Properties
  Accessible surface: 612.016  Positive charged surface: 293.966  Negative charged surface: 318.05  Volume: 342.875
  Hydrophobic surface: 407.958  Hydrophilic surface: 204.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01783256
IBS-ZINC02094767