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PUBCHEM-ZINC03580969

 MMsINC code: MMs03016925
Type: Neutral
Formula: C20H18O8
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)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.356 g/mol  logS: -2.66412  SlogP: 2.33074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592047  Sterimol/B1: 2.32976  Sterimol/B2: 2.81518  Sterimol/B3: 4.90542
  Sterimol/B4: 5.87975  Sterimol/L: 19.4764 
 
 Surface and Volume Properties
  Accessible surface: 604.106  Positive charged surface: 377.683  Negative charged surface: 226.423  Volume: 335.75
  Hydrophobic surface: 358.086  Hydrophilic surface: 246.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03016926
PUBCHEM-ZINC03580969