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CHEMDIV-ZINC00507511

 MMsINC code: MMs00854278
Type: Neutral
Formula: C17H15NO4
SMILES:   O=C1N(c2ccccc2C(OC)=O)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C17H15NO4/c1-22-17(21)11-4-2-3-5-12(11)18-15(19)13-9-6-7-10(8-9)14(13)16(18)20/h2-7,9-10,13-14H,8H2,1H3/t9-,10+,13-,14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.31 g/mol  logS: -2.7435  SlogP: 1.7847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112126  Sterimol/B1: 1.969  Sterimol/B2: 3.93527  Sterimol/B3: 4.03812
  Sterimol/B4: 8.77732  Sterimol/L: 12.8893 
 
 Surface and Volume Properties
  Accessible surface: 489.65  Positive charged surface: 327.33  Negative charged surface: 162.32  Volume: 271.25
  Hydrophobic surface: 395.337  Hydrophilic surface: 94.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.