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CHEMBRIDGE-ZINC02921389

 MMsINC code: MMs00741472
Type: Neutral
Formula: C27H23NO3
SMILES:   O(C)c1cc(ccc1)C(=O)NC(\C=C\c1ccccc1)c1c2c(ccc1O)cccc2
InChI:   InChI=1/C27H23NO3/c1-31-22-12-7-11-21(18-22)27(30)28-24(16-14-19-8-3-2-4-9-19)26-23-13-6-5-10-20(23)15-17-25(26)29/h2-18,24,29H,1H3,(H,28,30)/b16-14+/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.485 g/mol  logS: -7.13894  SlogP: 5.834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147972  Sterimol/B1: 3.63494  Sterimol/B2: 5.38284  Sterimol/B3: 6.06286
  Sterimol/B4: 8.15817  Sterimol/L: 17.9827 
 
 Surface and Volume Properties
  Accessible surface: 715.457  Positive charged surface: 405.116  Negative charged surface: 301.745  Volume: 402.875
  Hydrophobic surface: 646.416  Hydrophilic surface: 69.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.