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ENAMINE-ZINC03373317

 MMsINC code: MMs01402972
Type: Neutral
Formula: C22H22N2O6
SMILES:   o1cccc1CN1C(=O)c2c(ccc(c2)C(OCC(=O)NC2CCCCC2)=O)C1=O
InChI:   InChI=1/C22H22N2O6/c25-19(23-15-5-2-1-3-6-15)13-30-22(28)14-8-9-17-18(11-14)21(27)24(20(17)26)12-16-7-4-10-29-16/h4,7-11,15H,1-3,5-6,12-13H2,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -5.47964  SlogP: 2.9479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326756  Sterimol/B1: 2.8079  Sterimol/B2: 2.88473  Sterimol/B3: 5.164
  Sterimol/B4: 5.51583  Sterimol/L: 22.1079 
 
 Surface and Volume Properties
  Accessible surface: 702.443  Positive charged surface: 435.069  Negative charged surface: 267.375  Volume: 375.5
  Hydrophobic surface: 528.607  Hydrophilic surface: 173.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.