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ENAMINE-ZINC03261695

 MMsINC code: MMs01337136
Type: Neutral
Formula: C23H22N2O5
SMILES:   O(C)c1cc2c(cc1C(OC(C(=O)Nc1ccc(NC(=O)C)cc1)C)=O)cccc2
InChI:   InChI=1/C23H22N2O5/c1-14(22(27)25-19-10-8-18(9-11-19)24-15(2)26)30-23(28)20-12-16-6-4-5-7-17(16)13-21(20)29-3/h4-14H,1-3H3,(H,24,26)(H,25,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.438 g/mol  logS: -6.22796  SlogP: 3.9908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281598  Sterimol/B1: 2.24201  Sterimol/B2: 2.8116  Sterimol/B3: 5.20379
  Sterimol/B4: 8.86881  Sterimol/L: 20.8103 
 
 Surface and Volume Properties
  Accessible surface: 711.189  Positive charged surface: 436.916  Negative charged surface: 263.916  Volume: 382.375
  Hydrophobic surface: 572.783  Hydrophilic surface: 138.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.