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ENAMINE-ZINC05078308

 MMsINC code: MMs01584402
Type: Neutral
Formula: C21H20N2O6
SMILES:   Oc1ccccc1C(OCC=1NC(=O)NC(C=1C(OCC)=O)c1ccccc1)=O
InChI:   InChI=1/C21H20N2O6/c1-2-28-20(26)17-15(12-29-19(25)14-10-6-7-11-16(14)24)22-21(27)23-18(17)13-8-4-3-5-9-13/h3-11,18,24H,2,12H2,1H3,(H2,22,23,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.399 g/mol  logS: -4.65153  SlogP: 2.5158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712803  Sterimol/B1: 2.48296  Sterimol/B2: 3.45048  Sterimol/B3: 4.18255
  Sterimol/B4: 10.0604  Sterimol/L: 18.0736 
 
 Surface and Volume Properties
  Accessible surface: 665.521  Positive charged surface: 400.221  Negative charged surface: 265.3  Volume: 361.25
  Hydrophobic surface: 445.494  Hydrophilic surface: 220.027
 
 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: no related molecules available.