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CHEMBLOCK-ZINC02564742

 MMsINC code: MMs00532941
Type: Neutral
Formula: C23H27NO6
SMILES:   O(Cc1ccc(cc1)CC(O)=O)C(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1
InChI:   InChI=1/C23H27NO6/c1-23(2,3)30-22(28)24-19(13-16-7-5-4-6-8-16)21(27)29-15-18-11-9-17(10-12-18)14-20(25)26/h4-12,19H,13-15H2,1-3H3,(H,24,28)(H,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.47 g/mol  logS: -4.85787  SlogP: 3.75924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049828  Sterimol/B1: 2.02053  Sterimol/B2: 3.10491  Sterimol/B3: 5.53175
  Sterimol/B4: 7.10764  Sterimol/L: 21.2246 
 
 Surface and Volume Properties
  Accessible surface: 705.411  Positive charged surface: 452.424  Negative charged surface: 252.987  Volume: 397.5
  Hydrophobic surface: 497.617  Hydrophilic surface: 207.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00532942
CHEMBLOCK-ZINC02564742