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ASINEX-ZINC00535662

 MMsINC code: MMs00138492
Type: Neutral
Formula: C17H19NO5
SMILES:   o1cccc1CN1C2=C(CCCC2)C(O)=C(C(OCC)=O)C1=O
InChI:   InChI=1/C17H19NO5/c1-2-22-17(21)14-15(19)12-7-3-4-8-13(12)18(16(14)20)10-11-6-5-9-23-11/h5-6,9,19H,2-4,7-8,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.341 g/mol  logS: -3.46093  SlogP: 3.0915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969184  Sterimol/B1: 3.16958  Sterimol/B2: 3.82172  Sterimol/B3: 5.19832
  Sterimol/B4: 6.40186  Sterimol/L: 14.734 
 
 Surface and Volume Properties
  Accessible surface: 547.144  Positive charged surface: 369.534  Negative charged surface: 177.61  Volume: 292.75
  Hydrophobic surface: 433.711  Hydrophilic surface: 113.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.