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NCID-ZINC04878897

 MMsINC code: MMs02411749
Type: Tautomer
Formula: C22H23NO4
SMILES:   O(C)c1ccc(cc1)C1CCC\C(=C(/O)\C(=O)NCc2ccccc2)\C1=O
InChI:   InChI=1/C22H23NO4/c1-27-17-12-10-16(11-13-17)18-8-5-9-19(20(18)24)21(25)22(26)23-14-15-6-3-2-4-7-15/h2-4,6-7,10-13,18,25H,5,8-9,14H2,1H3,(H,23,26)/b21-19-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -4.55391  SlogP: 3.9267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0534245  Sterimol/B1: 2.14869  Sterimol/B2: 2.7596  Sterimol/B3: 4.47354
  Sterimol/B4: 8.61597  Sterimol/L: 19.2767 
 
 Surface and Volume Properties
  Accessible surface: 649.856  Positive charged surface: 433.776  Negative charged surface: 216.08  Volume: 355.875
  Hydrophobic surface: 546.212  Hydrophilic surface: 103.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs02411747
NCID-ZINC04878897