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ENAMINE-ZINC03208254

 MMsINC code: MMs01306741
Type: Neutral
Formula: C20H18N2O4
SMILES:   o1c(ccc1[N+](=O)[O-])C(=O)c1n2c(C=CC=C2)c(C=2CCCCC=2)c1C
InChI:   InChI=1/C20H18N2O4/c1-13-18(14-7-3-2-4-8-14)15-9-5-6-12-21(15)19(13)20(23)16-10-11-17(26-16)22(24)25/h5-7,9-12H,2-4,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.374 g/mol  logS: -6.07407  SlogP: 4.98362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164285  Sterimol/B1: 2.43555  Sterimol/B2: 2.95187  Sterimol/B3: 6.59331
  Sterimol/B4: 8.12703  Sterimol/L: 15.1837 
 
 Surface and Volume Properties
  Accessible surface: 600.381  Positive charged surface: 309.375  Negative charged surface: 291.007  Volume: 331.25
  Hydrophobic surface: 455.796  Hydrophilic surface: 144.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.