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PUBCHEM-ZINC03580969

 MMsINC code: MMs03016926
Type: Ionized
Formula: C20H16O8-2
SMILES:   O1c2cc(ccc2OC1)CC(C(Cc1cc2OCOc2cc1)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C20H18O8/c21-19(22)13(5-11-1-3-15-17(7-11)27-9-25-15)14(20(23)24)6-12-2-4-16-18(8-12)28-10-26-16/h1-4,7-8,13-14H,5-6,9-10H2,(H,21,22)(H,23,24)/p-2/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.34 g/mol  logS: -3.18502  SlogP: -0.33866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634639  Sterimol/B1: 2.81405  Sterimol/B2: 2.99486  Sterimol/B3: 5.12836
  Sterimol/B4: 5.68449  Sterimol/L: 19.0898 
 
 Surface and Volume Properties
  Accessible surface: 600.925  Positive charged surface: 333.169  Negative charged surface: 267.756  Volume: 331.875
  Hydrophobic surface: 364.124  Hydrophilic surface: 236.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03016925
PUBCHEM-ZINC03580969