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PUBCHEM-ZINC04764522

 MMsINC code: MMs03168171
Type: Neutral
Formula: C21H32N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC(CCCC)C(=O)NC(CCCC)C(OC)=O
InChI:   InChI=1/C21H32N2O5/c1-4-6-13-17(19(24)22-18(14-7-5-2)20(25)27-3)23-21(26)28-15-16-11-9-8-10-12-16/h8-12,17-18H,4-7,13-15H2,1-3H3,(H,22,24)(H,23,26)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.496 g/mol  logS: -5.30741  SlogP: 3.586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634211  Sterimol/B1: 2.53749  Sterimol/B2: 2.55848  Sterimol/B3: 5.56049
  Sterimol/B4: 11.776  Sterimol/L: 19.0453 
 
 Surface and Volume Properties
  Accessible surface: 754.683  Positive charged surface: 538.71  Negative charged surface: 215.973  Volume: 402.25
  Hydrophobic surface: 594.834  Hydrophilic surface: 159.849
 
 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.