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NCID-ZINC05011641

 MMsINC code: MMs02427800
Type: Neutral
Formula: C19H17NO4
SMILES:   Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1N1CCCCC1
InChI:   InChI=1/C19H17NO4/c21-14-10-13(20-8-4-1-5-9-20)19(24)16-15(14)17(22)11-6-2-3-7-12(11)18(16)23/h2-3,6-7,10,21,24H,1,4-5,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.348 g/mol  logS: -3.84266  SlogP: 2.8635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489796  Sterimol/B1: 3.61539  Sterimol/B2: 3.62462  Sterimol/B3: 4.37579
  Sterimol/B4: 4.94681  Sterimol/L: 16.6622 
 
 Surface and Volume Properties
  Accessible surface: 540.922  Positive charged surface: 363.029  Negative charged surface: 177.893  Volume: 297.5
  Hydrophobic surface: 391.692  Hydrophilic surface: 149.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.