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ENAMINE-ZINC05996004

 MMsINC code: MMs01649652
Type: Neutral
Formula: C18H18N2O4
SMILES:   O(C)c1cc(ccc1OC)\C=C\C(O\N=C(/N)\c1ccccc1)=O
InChI:   InChI=1/C18H18N2O4/c1-22-15-10-8-13(12-16(15)23-2)9-11-17(21)24-20-18(19)14-6-4-3-5-7-14/h3-12H,1-2H3,(H2,19,20)/b11-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -4.53481  SlogP: 2.5807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00264283  Sterimol/B1: 1.969  Sterimol/B2: 2.37353  Sterimol/B3: 2.38203
  Sterimol/B4: 7.59046  Sterimol/L: 19.9681 
 
 Surface and Volume Properties
  Accessible surface: 626.448  Positive charged surface: 403.48  Negative charged surface: 222.968  Volume: 311.75
  Hydrophobic surface: 499.391  Hydrophilic surface: 127.057
 
 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.