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ENAMINE-ZINC03490048

 MMsINC code: MMs01470776
Type: Neutral
Formula: C22H27NO6
SMILES:   O(C)c1c(OC)cc(cc1OC)CCC(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C22H27NO6/c1-15(17-8-6-5-7-9-17)23-20(24)14-29-21(25)11-10-16-12-18(26-2)22(28-4)19(13-16)27-3/h5-9,12-13,15H,10-11,14H2,1-4H3,(H,23,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.459 g/mol  logS: -4.12882  SlogP: 3.16107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0317034  Sterimol/B1: 2.35439  Sterimol/B2: 3.88072  Sterimol/B3: 5.31687
  Sterimol/B4: 7.95985  Sterimol/L: 22.9111 
 
 Surface and Volume Properties
  Accessible surface: 749.735  Positive charged surface: 544.561  Negative charged surface: 205.174  Volume: 394.125
  Hydrophobic surface: 628.822  Hydrophilic surface: 120.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.