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ASINEX-ZINC05344249

 MMsINC code: MMs00441454
Type: Neutral
Formula: C20H24N2O4
SMILES:   Oc1cc([N+](=O)[O-])ccc1NC(=O)C1C2C1CC\C=C/CC\C=C\CC2
InChI:   InChI=1/C20H24N2O4/c23-18-13-14(22(25)26)11-12-17(18)21-20(24)19-15-9-7-5-3-1-2-4-6-8-10-16(15)19/h3-6,11-13,15-16,19,23H,1-2,7-10H2,(H,21,24)/b5-3-,6-4+/t15-,16-,19+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.422 g/mol  logS: -5.04563  SlogP: 4.5677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607391  Sterimol/B1: 2.95719  Sterimol/B2: 4.0392  Sterimol/B3: 4.49051
  Sterimol/B4: 5.2552  Sterimol/L: 18.4722 
 
 Surface and Volume Properties
  Accessible surface: 598.22  Positive charged surface: 365.429  Negative charged surface: 232.791  Volume: 341.75
  Hydrophobic surface: 395.527  Hydrophilic surface: 202.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.