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ENAMINE-ZINC03608539

 MMsINC code: MMs01523299
Type: Neutral
Formula: C22H27NO4
SMILES:   O(C)c1c(OC)cc(cc1OC)CCC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C22H27NO4/c1-25-19-13-15(14-20(26-2)22(19)27-3)11-12-21(24)23-18-10-6-8-16-7-4-5-9-17(16)18/h4-5,7,9,13-14,18H,6,8,10-12H2,1-3H3,(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -4.2943  SlogP: 3.93424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318789  Sterimol/B1: 2.27459  Sterimol/B2: 3.13481  Sterimol/B3: 3.52427
  Sterimol/B4: 9.40147  Sterimol/L: 18.7669 
 
 Surface and Volume Properties
  Accessible surface: 672.25  Positive charged surface: 524.208  Negative charged surface: 148.041  Volume: 368.625
  Hydrophobic surface: 618.04  Hydrophilic surface: 54.21
 
 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.