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ENAMINE-ZINC03550579

 MMsINC code: MMs01503295
Type: Neutral
Formula: C22H27NO5
SMILES:   O(CC)c1cc(ccc1OCCC)C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C22H27NO5/c1-4-13-27-19-12-11-18(14-20(19)26-5-2)22(25)28-15-21(24)23-16(3)17-9-7-6-8-10-17/h6-12,14,16H,4-5,13,15H2,1-3H3,(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.46 g/mol  logS: -4.99124  SlogP: 4.0038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229607  Sterimol/B1: 1.969  Sterimol/B2: 3.36416  Sterimol/B3: 4.14451
  Sterimol/B4: 10.7233  Sterimol/L: 21.5478 
 
 Surface and Volume Properties
  Accessible surface: 746.237  Positive charged surface: 487.425  Negative charged surface: 258.811  Volume: 385.5
  Hydrophobic surface: 590.174  Hydrophilic surface: 156.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.