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ENAMINE-ZINC07006297

 MMsINC code: MMs01719492
Type: Neutral
Formula: C22H28N2O6
SMILES:   O(C)c1cc2CCN(Cc2cc1OC)C(=O)COC(=O)c1[nH]c(C)c(C(O)C)c1C
InChI:   InChI=1/C22H28N2O6/c1-12-20(14(3)25)13(2)23-21(12)22(27)30-11-19(26)24-7-6-15-8-17(28-4)18(29-5)9-16(15)10-24/h8-9,14,23,25H,6-7,10-11H2,1-5H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.474 g/mol  logS: -3.05395  SlogP: 2.80561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363825  Sterimol/B1: 3.68024  Sterimol/B2: 3.82556  Sterimol/B3: 4.05741
  Sterimol/B4: 7.28728  Sterimol/L: 21.3326 
 
 Surface and Volume Properties
  Accessible surface: 725.612  Positive charged surface: 537.474  Negative charged surface: 188.139  Volume: 396.875
  Hydrophobic surface: 544.838  Hydrophilic surface: 180.774
 
 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.