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ENAMINE-ZINC05505408

MMsINC code: MMs01617691

Type: Neutral
Formula: C22H33NO6
SMILES:   O(CC)c1c(OCC)cc(cc1OCC)C(OCC(=O)N1C(CCCC1C)C)=O
InChI:   InChI=1/C22H33NO6/c1-6-26-18-12-17(13-19(27-7-2)21(18)28-8-3)22(25)29-14-20(24)23-15(4)10-9-11-16(23)5/h12-13,15-16H,6-11,14H2,1-5H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=121.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.507 g/mol  logS: -4.37453  SlogP: 3.829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298002  Sterimol/B1: 2.54552  Sterimol/B2: 2.89188  Sterimol/B3: 4.23949
  Sterimol/B4: 11.1871  Sterimol/L: 19.0628 
 
 Surface and Volume Properties
  Accessible surface: 748.963  Positive charged surface: 550.76  Negative charged surface: 198.204  Volume: 407.75
  Hydrophobic surface: 573.108  Hydrophilic surface: 175.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.