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NCID-ZINC05809671

 MMsINC code: MMs02499456
Type: Ionized
Formula: C19H17O8-
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(=O)[O-])C1(O)CO)c1cc(OC)ccc1
InChI:   InChI=1/C19H18O8/c1-24-11-4-2-3-10(5-11)16-12-6-14-15(26-9-25-14)7-13(12)27-19(23,8-20)17(16)18(21)22/h2-7,16-17,20,23H,8-9H2,1H3,(H,21,22)/p-1/t16-,17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.337 g/mol  logS: -2.93072  SlogP: -0.0048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286112  Sterimol/B1: 2.53014  Sterimol/B2: 4.74442  Sterimol/B3: 6.4138
  Sterimol/B4: 7.55747  Sterimol/L: 12.9008 
 
 Surface and Volume Properties
  Accessible surface: 578.706  Positive charged surface: 382.149  Negative charged surface: 196.557  Volume: 322.25
  Hydrophobic surface: 376.811  Hydrophilic surface: 201.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02499455
NCID-ZINC05809671