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NCID-ZINC05062919

 MMsINC code: MMs02434684
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)CNC(OCc1ccccc1)=O)CC(C)C
InChI:   InChI=1/C23H28N2O5/c1-17(2)13-20(22(27)29-15-18-9-5-3-6-10-18)25-21(26)14-24-23(28)30-16-19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3,(H,24,28)(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -5.51589  SlogP: 3.7199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454519  Sterimol/B1: 3.07811  Sterimol/B2: 3.33972  Sterimol/B3: 4.78531
  Sterimol/B4: 6.27202  Sterimol/L: 23.3772 
 
 Surface and Volume Properties
  Accessible surface: 761.615  Positive charged surface: 483.633  Negative charged surface: 277.982  Volume: 407.5
  Hydrophobic surface: 581.798  Hydrophilic surface: 179.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.