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ENAMINE-ZINC06128223

 MMsINC code: MMs01658672
Type: Neutral
Formula: C20H14N2O5
SMILES:   O1c2c(cc([N+](=O)[O-])cc2CN2c3c4c(cccc4ccc3)C2=O)COC1
InChI:   InChI=1/C20H14N2O5/c23-20-16-5-1-3-12-4-2-6-17(18(12)16)21(20)9-13-7-15(22(24)25)8-14-10-26-11-27-19(13)14/h1-8H,9-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.341 g/mol  logS: -6.06031  SlogP: 4.3077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116381  Sterimol/B1: 2.6048  Sterimol/B2: 3.26202  Sterimol/B3: 5.06751
  Sterimol/B4: 8.17616  Sterimol/L: 13.8734 
 
 Surface and Volume Properties
  Accessible surface: 555.578  Positive charged surface: 305.161  Negative charged surface: 239.596  Volume: 314.375
  Hydrophobic surface: 392.376  Hydrophilic surface: 163.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.