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ENAMINE-ZINC03407323

 MMsINC code: MMs01423621
Type: Tautomer
Formula: C20H18N2O3
SMILES:   O(C)c1ccccc1-c1nn(cc1\C=C\C(O)=O)Cc1ccccc1
InChI:   InChI=1/C20H18N2O3/c1-25-18-10-6-5-9-17(18)20-16(11-12-19(23)24)14-22(21-20)13-15-7-3-2-4-8-15/h2-12,14H,13H2,1H3,(H,23,24)/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.375 g/mol  logS: -4.40361  SlogP: 3.9712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178381  Sterimol/B1: 2.25735  Sterimol/B2: 2.37109  Sterimol/B3: 6.37423
  Sterimol/B4: 10.9646  Sterimol/L: 13.705 
 
 Surface and Volume Properties
  Accessible surface: 617.343  Positive charged surface: 374.908  Negative charged surface: 242.434  Volume: 328.625
  Hydrophobic surface: 482.627  Hydrophilic surface: 134.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01423620
ENAMINE-ZINC03407323