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CHEMBRIDGE-ZINC01112466

 MMsINC code: MMs00662233
Type: Neutral
Formula: C21H28O8
SMILES:   O(CC)c1cc(ccc1O)C1C(C(OCC)=O)C(O)(CC(=O)C1C(OCC)=O)C
InChI:   InChI=1/C21H28O8/c1-5-27-15-10-12(8-9-13(15)22)16-17(19(24)28-6-2)14(23)11-21(4,26)18(16)20(25)29-7-3/h8-10,16-18,22,26H,5-7,11H2,1-4H3/t16-,17+,18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.447 g/mol  logS: -2.78061  SlogP: 1.9569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194538  Sterimol/B1: 2.19645  Sterimol/B2: 2.57372  Sterimol/B3: 7.27418
  Sterimol/B4: 11.2916  Sterimol/L: 16.5414 
 
 Surface and Volume Properties
  Accessible surface: 684.297  Positive charged surface: 492.659  Negative charged surface: 191.638  Volume: 381
  Hydrophobic surface: 454.321  Hydrophilic surface: 229.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.