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NCID-ZINC05395891

 MMsINC code: MMs02459241
Type: Neutral
Formula: C21H23NO6
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C/C(NC(=O)C)C=1C=C(O)C(=O)C=CC=1
InChI:   InChI=1/C21H23NO6/c1-13(23)22-16(15-6-5-7-17(24)18(25)12-15)9-8-14-10-19(26-2)21(28-4)20(11-14)27-3/h5-12,16H,1-4H3,(H,22,23)(H,24,25)/b9-8-/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.416 g/mol  logS: -3.87665  SlogP: 2.7375  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136863  Sterimol/B1: 2.15802  Sterimol/B2: 3.96069  Sterimol/B3: 4.94104
  Sterimol/B4: 9.50393  Sterimol/L: 15.7881 
 
 Surface and Volume Properties
  Accessible surface: 632.56  Positive charged surface: 451.687  Negative charged surface: 180.873  Volume: 366.125
  Hydrophobic surface: 493.23  Hydrophilic surface: 139.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: no related molecules available.