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ENAMINE-ZINC03301003

 MMsINC code: MMs01358598
Type: Neutral
Formula: C22H23NO5
SMILES:   O1C(CN(CC1C)C(=O)COC(=O)C1c2c(Oc3c1cccc3)cccc2)C
InChI:   InChI=1/C22H23NO5/c1-14-11-23(12-15(2)27-14)20(24)13-26-22(25)21-16-7-3-5-9-18(16)28-19-10-6-4-8-17(19)21/h3-10,14-15,21H,11-13H2,1-2H3/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -5.03197  SlogP: 3.1032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793612  Sterimol/B1: 2.13567  Sterimol/B2: 5.71962  Sterimol/B3: 5.81239
  Sterimol/B4: 6.00379  Sterimol/L: 15.7317 
 
 Surface and Volume Properties
  Accessible surface: 645.126  Positive charged surface: 418.162  Negative charged surface: 226.965  Volume: 363.375
  Hydrophobic surface: 540.263  Hydrophilic surface: 104.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.