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NCID-ZINC05062904

 MMsINC code: MMs02434678
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)CNC(OCc1ccccc1)=O)C(CC)C
InChI:   InChI=1/C23H28N2O5/c1-3-17(2)21(22(27)29-15-18-10-6-4-7-11-18)25-20(26)14-24-23(28)30-16-19-12-8-5-9-13-19/h4-13,17,21H,3,14-16H2,1-2H3,(H,24,28)(H,25,26)/t17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -5.20244  SlogP: 3.7199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434567  Sterimol/B1: 2.24673  Sterimol/B2: 3.61263  Sterimol/B3: 4.25569
  Sterimol/B4: 8.64947  Sterimol/L: 23.346 
 
 Surface and Volume Properties
  Accessible surface: 752.876  Positive charged surface: 471.595  Negative charged surface: 281.28  Volume: 406.375
  Hydrophobic surface: 578.448  Hydrophilic surface: 174.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.