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ENAMINE-ZINC00064460

 MMsINC code: MMs01222767
Type: Neutral
Formula: C18H16N2O3
SMILES:   O(C)c1cc(O)c(cc1)C(=O)Cc1cn(nc1)-c1ccccc1
InChI:   InChI=1/C18H16N2O3/c1-23-15-7-8-16(18(22)10-15)17(21)9-13-11-19-20(12-13)14-5-3-2-4-6-14/h2-8,10-12,22H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.337 g/mol  logS: -3.3615  SlogP: 3.01187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574545  Sterimol/B1: 2.40305  Sterimol/B2: 3.85118  Sterimol/B3: 4.56844
  Sterimol/B4: 5.26436  Sterimol/L: 19.2014 
 
 Surface and Volume Properties
  Accessible surface: 573.369  Positive charged surface: 360.26  Negative charged surface: 213.109  Volume: 295.75
  Hydrophobic surface: 471.139  Hydrophilic surface: 102.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.