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CHEMBRIDGE-ZINC01142194

 MMsINC code: MMs00670258
Type: Tautomer
Formula: C26H23NO4
SMILES:   Oc1ccc(cc1)C\1N(CCc2ccccc2)C(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C
InChI:   InChI=1/C26H23NO4/c1-17-7-9-20(10-8-17)24(29)22-23(19-11-13-21(28)14-12-19)27(26(31)25(22)30)16-15-18-5-3-2-4-6-18/h2-14,23,28-29H,15-16H2,1H3/b24-22-/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -5.80394  SlogP: 4.46049  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148107  Sterimol/B1: 2.47026  Sterimol/B2: 2.99918  Sterimol/B3: 6.4627
  Sterimol/B4: 8.78791  Sterimol/L: 16.8452 
 
 Surface and Volume Properties
  Accessible surface: 652.805  Positive charged surface: 380.753  Negative charged surface: 272.052  Volume: 402
  Hydrophobic surface: 491.496  Hydrophilic surface: 161.309
 
 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:


MMs00670256
CHEMBRIDGE-ZINC01142194