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IFLAB-ZINC02710258

 MMsINC code: MMs01998103
Type: Neutral
Formula: C21H19NO6
SMILES:   O=C1N(CCOC)C(=O)c2c1cc(cc2)C(OCC(=O)c1ccc(cc1)C)=O
InChI:   InChI=1/C21H19NO6/c1-13-3-5-14(6-4-13)18(23)12-28-21(26)15-7-8-16-17(11-15)20(25)22(19(16)24)9-10-27-2/h3-8,11H,9-10,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.384 g/mol  logS: -5.03227  SlogP: 2.27712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263132  Sterimol/B1: 3.718  Sterimol/B2: 3.77306  Sterimol/B3: 3.97953
  Sterimol/B4: 4.38112  Sterimol/L: 22.1255 
 
 Surface and Volume Properties
  Accessible surface: 667.073  Positive charged surface: 420.188  Negative charged surface: 246.885  Volume: 355.25
  Hydrophobic surface: 519.276  Hydrophilic surface: 147.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.