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PUBCHEM-ZINC06864260

 MMsINC code: MMs03882463
Type: Neutral
Formula: C21H28N2O5
SMILES:   O1CCNC(=O)C(C\C=C\CCC1=O)CC(=O)NC(Cc1ccccc1)CO
InChI:   InChI=1/C21H28N2O5/c24-15-18(13-16-7-3-1-4-8-16)23-19(25)14-17-9-5-2-6-10-20(26)28-12-11-22-21(17)27/h1-5,7-8,17-18,24H,6,9-15H2,(H,22,27)(H,23,25)/b5-2+/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.464 g/mol  logS: -1.9095  SlogP: 1.11197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138616  Sterimol/B1: 2.52263  Sterimol/B2: 3.27471  Sterimol/B3: 5.03362
  Sterimol/B4: 9.1127  Sterimol/L: 13.9621 
 
 Surface and Volume Properties
  Accessible surface: 628.741  Positive charged surface: 440.449  Negative charged surface: 188.292  Volume: 377.375
  Hydrophobic surface: 480.734  Hydrophilic surface: 148.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.