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ENAMINE-ZINC03472439

 MMsINC code: MMs01461862
Type: Neutral
Formula: C22H21NO5
SMILES:   O1c2c(cccc2)C(=O)C=C1C(OCC(=O)NC(CCc1ccccc1)C)=O
InChI:   InChI=1/C22H21NO5/c1-15(11-12-16-7-3-2-4-8-16)23-21(25)14-27-22(26)20-13-18(24)17-9-5-6-10-19(17)28-20/h2-10,13,15H,11-12,14H2,1H3,(H,23,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.412 g/mol  logS: -5.71968  SlogP: 2.82627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0488177  Sterimol/B1: 2.34478  Sterimol/B2: 2.3574  Sterimol/B3: 6.00505
  Sterimol/B4: 6.98375  Sterimol/L: 21.4876 
 
 Surface and Volume Properties
  Accessible surface: 692.211  Positive charged surface: 398.26  Negative charged surface: 293.951  Volume: 361.125
  Hydrophobic surface: 543.814  Hydrophilic surface: 148.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.