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ASINEX-ZINC00826329

 MMsINC code: MMs00183138
Type: Neutral
Formula: C21H28O7
SMILES:   O(CC)c1ccc(cc1)C1C(C(OCC)=O)C(O)(CC(=O)C1C(OCC)=O)C
InChI:   InChI=1/C21H28O7/c1-5-26-14-10-8-13(9-11-14)16-17(19(23)27-6-2)15(22)12-21(4,25)18(16)20(24)28-7-3/h8-11,16-18,25H,5-7,12H2,1-4H3/t16-,17+,18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.448 g/mol  logS: -3.14256  SlogP: 2.2513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122245  Sterimol/B1: 2.29094  Sterimol/B2: 3.47724  Sterimol/B3: 4.46583
  Sterimol/B4: 12.4763  Sterimol/L: 14.5622 
 
 Surface and Volume Properties
  Accessible surface: 670.742  Positive charged surface: 475.326  Negative charged surface: 195.416  Volume: 373.375
  Hydrophobic surface: 486.579  Hydrophilic surface: 184.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.