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IBS-ZINC06624292

 MMsINC code: MMs01958322
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(C)c1cc2c(cc1OC)CCN(C(=O)NC(C(C)C)C(O)=O)C2c1ccccc1
InChI:   InChI=1/C23H28N2O5/c1-14(2)20(22(26)27)24-23(28)25-11-10-16-12-18(29-3)19(30-4)13-17(16)21(25)15-8-6-5-7-9-15/h5-9,12-14,20-21H,10-11H2,1-4H3,(H,24,28)(H,26,27)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -4.04536  SlogP: 3.56557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223974  Sterimol/B1: 5.03229  Sterimol/B2: 5.24387  Sterimol/B3: 5.54571
  Sterimol/B4: 6.0225  Sterimol/L: 16.9619 
 
 Surface and Volume Properties
  Accessible surface: 675.298  Positive charged surface: 476.854  Negative charged surface: 198.444  Volume: 397.5
  Hydrophobic surface: 516.416  Hydrophilic surface: 158.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01958323
IBS-ZINC06624292