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CHEMBRIDGE-ZINC04140722

 MMsINC code: MMs00763124
Type: Neutral
Formula: C18H15NO5
SMILES:   O1CCN(CC1)c1cc(O)c2c(c1O)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C18H15NO5/c20-13-9-12(19-5-7-24-8-6-19)18(23)15-14(13)16(21)10-3-1-2-4-11(10)17(15)22/h1-4,9,20,23H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.32 g/mol  logS: -3.37999  SlogP: 1.7098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529655  Sterimol/B1: 3.54087  Sterimol/B2: 3.61073  Sterimol/B3: 4.3737
  Sterimol/B4: 4.92682  Sterimol/L: 15.8935 
 
 Surface and Volume Properties
  Accessible surface: 529.886  Positive charged surface: 365.054  Negative charged surface: 164.832  Volume: 288.5
  Hydrophobic surface: 366.191  Hydrophilic surface: 163.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.