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PUBCHEM-ZINC06794234

MMsINC code: MMs03862107

Type: Neutral
Formula: C17H15NO4
SMILES:   O(C)c1ccccc1\C=C\C(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C17H15NO4/c1-22-15-9-5-2-6-12(15)10-11-16(19)18-14-8-4-3-7-13(14)17(20)21/h2-11H,1H3,(H,18,19)(H,20,21)/b11-10+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.3443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.31 g/mol  logS: -3.88047  SlogP: 3.0453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175259  Sterimol/B1: 2.33565  Sterimol/B2: 2.5386  Sterimol/B3: 3.37757
  Sterimol/B4: 7.24402  Sterimol/L: 15.8937 
 
 Surface and Volume Properties
  Accessible surface: 546.055  Positive charged surface: 331.598  Negative charged surface: 214.457  Volume: 281.125
  Hydrophobic surface: 418.737  Hydrophilic surface: 127.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03862108
PUBCHEM-ZINC06794234