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PUBCHEM-ZINC06420967

 MMsINC code: MMs03723052
Type: Tautomer
Formula: C23H24N2O4
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N/C)\C1C(=O)CC(CC1=O)c1ccccc1
InChI:   InChI=1/C23H24N2O4/c1-24-16(10-11-17-23-18(26)8-5-9-21(23)29-25-17)22-19(27)12-15(13-20(22)28)14-6-3-2-4-7-14/h2-4,6-7,15,22H,5,8-13H2,1H3/b24-16+/t15-,22-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -3.2884  SlogP: 3.52894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048304  Sterimol/B1: 2.47896  Sterimol/B2: 3.36644  Sterimol/B3: 3.503
  Sterimol/B4: 9.61305  Sterimol/L: 18.1379 
 
 Surface and Volume Properties
  Accessible surface: 651.34  Positive charged surface: 414.422  Negative charged surface: 236.918  Volume: 376
  Hydrophobic surface: 539.182  Hydrophilic surface: 112.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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MMs03723051
PUBCHEM-ZINC06420967