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PUBCHEM-ZINC06864262

 MMsINC code: MMs03882465
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)=79.7627 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: 0.107873  Sterimol/B1: 2.6262  Sterimol/B2: 3.47352  Sterimol/B3: 4.93181
  Sterimol/B4: 8.58963  Sterimol/L: 15.0848 
 
 Surface and Volume Properties
  Accessible surface: 648.966  Positive charged surface: 449.719  Negative charged surface: 199.248  Volume: 378.125
  Hydrophobic surface: 493.982  Hydrophilic surface: 154.984
 
 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.