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PUBCHEM-ZINC06097163

 MMsINC code: MMs03543022
Type: Neutral
Formula: C19H19NO8
SMILES:   O(CC(=O)c1ccc(O)c(CNC(C(O)=O)C)c1O)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C19H19NO8/c1-10(18(24)25)20-8-14-15(21)7-6-13(17(14)23)16(22)9-28-12-4-2-11(3-5-12)19(26)27/h2-7,10,20-21,23H,8-9H2,1H3,(H,24,25)(H,26,27)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.36 g/mol  logS: -2.84356  SlogP: 1.8868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207978  Sterimol/B1: 3.36764  Sterimol/B2: 3.39938  Sterimol/B3: 4.52893
  Sterimol/B4: 4.83182  Sterimol/L: 20.7136 
 
 Surface and Volume Properties
  Accessible surface: 657.109  Positive charged surface: 392.527  Negative charged surface: 264.582  Volume: 344.5
  Hydrophobic surface: 327.4  Hydrophilic surface: 329.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03543023
PUBCHEM-ZINC06097163