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PUBCHEM-ZINC06565783

 MMsINC code: MMs03800875
Type: Tautomer
Formula: C22H21NO5
SMILES:   o1nc(c2c1CC(CC2=O)c1ccccc1)CCC(O)=C1C(=O)CCCC1=O
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/h1-3,5-6,14,26H,4,7-12H2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=86.105 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: 0.0495355  Sterimol/B1: 3.52986  Sterimol/B2: 3.55052  Sterimol/B3: 4.13808
  Sterimol/B4: 6.86545  Sterimol/L: 18.1497 
 
 Surface and Volume Properties
  Accessible surface: 620.901  Positive charged surface: 358.966  Negative charged surface: 261.935  Volume: 350.375
  Hydrophobic surface: 486.218  Hydrophilic surface: 134.683
 
 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