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CHEMBRIDGE-ZINC04904971

 MMsINC code: MMs00810241
Type: Neutral
Formula: C22H24N2O6
SMILES:   O(C(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(OC)=O)C
InChI:   InChI=1/C22H24N2O6/c1-29-21(27)15-9-3-5-11-17(15)23-19(25)13-7-8-14-20(26)24-18-12-6-4-10-16(18)22(28)30-2/h3-6,9-12H,7-8,13-14H2,1-2H3,(H,23,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -4.51424  SlogP: 3.3974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00898123  Sterimol/B1: 2.40384  Sterimol/B2: 2.54651  Sterimol/B3: 3.5275
  Sterimol/B4: 8.78344  Sterimol/L: 21.1855 
 
 Surface and Volume Properties
  Accessible surface: 738.206  Positive charged surface: 525.383  Negative charged surface: 212.823  Volume: 386.25
  Hydrophobic surface: 612.646  Hydrophilic surface: 125.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.