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PUBCHEM-ZINC06073933

 MMsINC code: MMs03526649
Type: Ionized
Formula: C21H20NO10-
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1cc(c2c1cccc2)C(=O)C(=O)
[O-]
InChI:   InChI=1/C21H21NO10/c1-10(23)30-16-9-29-20(19(32-12(3)25)18(16)31-11(2)24)22-8-14(17(26)21(27)28)13-6-4-5-7-15(13)22/h4-8,16,18-20H,9H2,1-3H3,(H,27,28)/p-1/t16-,18-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.388 g/mol  logS: -3.54879  SlogP: -0.0067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342917  Sterimol/B1: 3.99069  Sterimol/B2: 4.92364  Sterimol/B3: 6.51958
  Sterimol/B4: 7.25614  Sterimol/L: 14.4191 
 
 Surface and Volume Properties
  Accessible surface: 648.897  Positive charged surface: 342.59  Negative charged surface: 300.288  Volume: 386.125
  Hydrophobic surface: 437.047  Hydrophilic surface: 211.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03526648
PUBCHEM-ZINC06073933