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ENAMINE-ZINC05426195

 MMsINC code: MMs01611597
Type: Neutral
Formula: C17H14N2O4
SMILES:   Oc1ccccc1C(OCC=1N=C2N(C=C(C=C2)C)C(=O)C=1)=O
InChI:   InChI=1/C17H14N2O4/c1-11-6-7-15-18-12(8-16(21)19(15)9-11)10-23-17(22)13-4-2-3-5-14(13)20/h2-9,20H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.309 g/mol  logS: -3.61771  SlogP: 2.1472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429604  Sterimol/B1: 3.30992  Sterimol/B2: 3.448  Sterimol/B3: 3.78643
  Sterimol/B4: 5.63788  Sterimol/L: 17.3913 
 
 Surface and Volume Properties
  Accessible surface: 555.459  Positive charged surface: 317.192  Negative charged surface: 238.267  Volume: 282.75
  Hydrophobic surface: 415.742  Hydrophilic surface: 139.717
 
 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.