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ENAMINE-ZINC03453284

MMsINC code: MMs01452104

Type: Neutral
Formula: C21H25NO7
SMILES:   O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)Nc1cc(ccc1OC)C)=O
InChI:   InChI=1/C21H25NO7/c1-13-6-7-16(25-2)15(8-13)22-19(23)12-29-20(24)11-14-9-17(26-3)21(28-5)18(10-14)27-4/h6-10H,11-12H2,1-5H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=142.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.431 g/mol  logS: -4.49995  SlogP: 2.75379  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.054255  Sterimol/B1: 2.5349  Sterimol/B2: 2.55909  Sterimol/B3: 5.7876
  Sterimol/B4: 8.23787  Sterimol/L: 20.7556 
 
 Surface and Volume Properties
  Accessible surface: 729.801  Positive charged surface: 580.618  Negative charged surface: 149.183  Volume: 384.875
  Hydrophobic surface: 626.698  Hydrophilic surface: 103.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.