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PUBCHEM-ZINC06565697

 MMsINC code: MMs03800678
Type: Tautomer
Formula: C22H21NO5
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C=1C(=O)CC(CC=1O)c1ccccc1
InChI:   InChI=1/C22H21NO5/c24-16-7-4-8-20-21(16)15(23-28-20)9-10-17(25)22-18(26)11-14(12-19(22)27)13-5-2-1-3-6-13/h1-3,5-6,14,26H,4,7-12H2/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.412 g/mol  logS: -3.29529  SlogP: 3.65404  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.056277  Sterimol/B1: 2.67829  Sterimol/B2: 3.40084  Sterimol/B3: 4.27633
  Sterimol/B4: 6.42875  Sterimol/L: 19.157 
 
 Surface and Volume Properties
  Accessible surface: 632.473  Positive charged surface: 363.909  Negative charged surface: 268.565  Volume: 350.75
  Hydrophobic surface: 487.035  Hydrophilic surface: 145.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs03800676
PUBCHEM-ZINC06565697