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PUBCHEM-ZINC05897001

 MMsINC code: MMs03434047
Type: Neutral
Formula: C22H23NO5
SMILES:   O1C=2C(C=CC(=O)C=2CNC(CCCC)C(O)=O)=C(C=C1O)c1ccccc1
InChI:   InChI=1/C22H23NO5/c1-2-3-9-18(22(26)27)23-13-17-19(24)11-10-15-16(12-20(25)28-21(15)17)14-7-5-4-6-8-14/h4-8,10-12,18,23,25H,2-3,9,13H2,1H3,(H,26,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -5.49838  SlogP: 3.4958  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0625576  Sterimol/B1: 2.06312  Sterimol/B2: 3.63371  Sterimol/B3: 4.31123
  Sterimol/B4: 8.64695  Sterimol/L: 17.8991 
 
 Surface and Volume Properties
  Accessible surface: 653.317  Positive charged surface: 414.114  Negative charged surface: 234.917  Volume: 363.625
  Hydrophobic surface: 463.826  Hydrophilic surface: 189.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.