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PUBCHEM-ZINC06241868

 MMsINC code: MMs03632735
Type: Neutral
Formula: C17H18N2O4
SMILES:   Oc1cc(O)ccc1\C=N\NC(=O)CCCc1ccc(O)cc1
InChI:   InChI=1/C17H18N2O4/c20-14-7-4-12(5-8-14)2-1-3-17(23)19-18-11-13-6-9-15(21)10-16(13)22/h4-11,20-22H,1-3H2,(H,19,23)/b18-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.341 g/mol  logS: -2.91091  SlogP: 2.27637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265682  Sterimol/B1: 2.42598  Sterimol/B2: 3.74398  Sterimol/B3: 4.30233
  Sterimol/B4: 4.81864  Sterimol/L: 20.4047 
 
 Surface and Volume Properties
  Accessible surface: 599.086  Positive charged surface: 389.691  Negative charged surface: 209.395  Volume: 299
  Hydrophobic surface: 384.278  Hydrophilic surface: 214.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.