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PUBCHEM-ZINC04764516

 MMsINC code: MMs03168169
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9157 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: 0.169166  Sterimol/B1: 2.57343  Sterimol/B2: 3.16899  Sterimol/B3: 8.2806
  Sterimol/B4: 10.1244  Sterimol/L: 18.6155 
 
 Surface and Volume Properties
  Accessible surface: 763.331  Positive charged surface: 542.887  Negative charged surface: 220.444  Volume: 399.125
  Hydrophobic surface: 606.703  Hydrophilic surface: 156.628
 
 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.