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NIH-ZINC04400002

 MMsINC code: MMs02535340
Type: Neutral
Formula: C25H28N2O6
SMILES:   o1cccc1C(=O)Nc1cc(OCC)c(NC(=O)CCc2ccc(OC)cc2)cc1OCC
InChI:   InChI=1/C25H28N2O6/c1-4-31-22-16-20(27-25(29)21-7-6-14-33-21)23(32-5-2)15-19(22)26-24(28)13-10-17-8-11-18(30-3)12-9-17/h6-9,11-12,14-16H,4-5,10,13H2,1-3H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.507 g/mol  logS: -5.82538  SlogP: 4.90917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024261  Sterimol/B1: 2.26477  Sterimol/B2: 2.52545  Sterimol/B3: 4.11976
  Sterimol/B4: 12.2575  Sterimol/L: 24.1714 
 
 Surface and Volume Properties
  Accessible surface: 809.407  Positive charged surface: 555.365  Negative charged surface: 254.042  Volume: 434.125
  Hydrophobic surface: 667.409  Hydrophilic surface: 141.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.