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PUBCHEM-ZINC02867175

 MMsINC code: MMs02946904
Type: Neutral
Formula: C21H26N2O5
SMILES:   O(CC(=O)NNC(=O)c1cc(OC)c(OC)cc1)c1ccccc1C(CC)C
InChI:   InChI=1/C21H26N2O5/c1-5-14(2)16-8-6-7-9-17(16)28-13-20(24)22-23-21(25)15-10-11-18(26-3)19(12-15)27-4/h6-12,14H,5,13H2,1-4H3,(H,22,24)(H,23,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.448 g/mol  logS: -5.46711  SlogP: 3.0573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171926  Sterimol/B1: 1.969  Sterimol/B2: 2.43441  Sterimol/B3: 4.80592
  Sterimol/B4: 8.96777  Sterimol/L: 19.5319 
 
 Surface and Volume Properties
  Accessible surface: 707.86  Positive charged surface: 492.632  Negative charged surface: 215.228  Volume: 376.875
  Hydrophobic surface: 544.731  Hydrophilic surface: 163.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.