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PUBCHEM-ZINC06565783

 MMsINC code: MMs03800874
Type: Tautomer
Formula: C22H21NO5
SMILES:   o1nc(c2c1CC(CC2=O)c1ccccc1)CCC(=O)C=1C(=O)CCCC=1O
InChI:   InChI=1/C22H21NO5/c24-16-7-4-8-17(25)22(16)18(26)10-9-15-21-19(27)11-14(12-20(21)28-23-15)13-5-2-1-3-6-13/h1-3,5-6,14,24H,4,7-12H2/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2402 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: 0.0400798  Sterimol/B1: 3.26002  Sterimol/B2: 3.41997  Sterimol/B3: 3.89127
  Sterimol/B4: 6.16983  Sterimol/L: 19.3985 
 
 Surface and Volume Properties
  Accessible surface: 640.363  Positive charged surface: 363.516  Negative charged surface: 276.847  Volume: 350.25
  Hydrophobic surface: 490.991  Hydrophilic surface: 149.372
 
 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:


MMs03800873
PUBCHEM-ZINC06565783