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ENAMINE-ZINC04989068

 MMsINC code: MMs01573111
Type: Neutral
Formula: C22H25NO6
SMILES:   O1CCCC1COc1ccc(cc1)C(OCC(=O)NCc1ccc(OC)cc1)=O
InChI:   InChI=1/C22H25NO6/c1-26-18-8-4-16(5-9-18)13-23-21(24)15-29-22(25)17-6-10-19(11-7-17)28-14-20-3-2-12-27-20/h4-11,20H,2-3,12-15H2,1H3,(H,23,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.443 g/mol  logS: -4.50286  SlogP: 2.9926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188762  Sterimol/B1: 2.70653  Sterimol/B2: 4.04552  Sterimol/B3: 4.69439
  Sterimol/B4: 5.31327  Sterimol/L: 25.4723 
 
 Surface and Volume Properties
  Accessible surface: 747.154  Positive charged surface: 521.933  Negative charged surface: 225.22  Volume: 383.375
  Hydrophobic surface: 620.455  Hydrophilic surface: 126.699
 
 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.