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ASINEX-ZINC04903410

 MMsINC code: MMs00399889
Type: Neutral
Formula: C22H22N2O4
SMILES:   Oc1ccc2c(cccc2)c1C(NC(=O)CCCC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C22H22N2O4/c1-2-3-8-20(26)23-22(16-9-12-17(13-10-16)24(27)28)21-18-7-5-4-6-15(18)11-14-19(21)25/h4-7,9-14,22,25H,2-3,8H2,1H3,(H,23,26)/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -6.84464  SlogP: 4.9449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181342  Sterimol/B1: 3.94768  Sterimol/B2: 5.80679  Sterimol/B3: 6.34052
  Sterimol/B4: 7.32905  Sterimol/L: 16.7526 
 
 Surface and Volume Properties
  Accessible surface: 638.044  Positive charged surface: 345.051  Negative charged surface: 283.927  Volume: 361.875
  Hydrophobic surface: 484.123  Hydrophilic surface: 153.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.