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ENAMINE-ZINC06468435

 MMsINC code: MMs01663644
Type: Tautomer
Formula: C23H21NO3
SMILES:   O(C)c1ccccc1\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(O)=O)C
InChI:   InChI=1/C23H21NO3/c1-14-11-16(13-15-7-3-6-10-20(15)27-2)22-18(12-14)21(23(25)26)17-8-4-5-9-19(17)24-22/h3-10,13-14H,11-12H2,1-2H3,(H,25,26)/b16-13+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.425 g/mol  logS: -5.49922  SlogP: 5.06447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749313  Sterimol/B1: 1.99354  Sterimol/B2: 2.956  Sterimol/B3: 4.64582
  Sterimol/B4: 9.88244  Sterimol/L: 15.768 
 
 Surface and Volume Properties
  Accessible surface: 615.623  Positive charged surface: 392.79  Negative charged surface: 218.183  Volume: 347.625
  Hydrophobic surface: 492.245  Hydrophilic surface: 123.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01663643
ENAMINE-ZINC06468435