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IFLAB-ZINC04070107

MMsINC code: MMs02011968

Type: Neutral
Formula: C22H19NO7
SMILES:   O(c1ccc(OCC(OCCOc2ccc([N+](=O)[O-])cc2)=O)cc1)c1ccccc1
InChI:   InChI=1/C22H19NO7/c24-22(28-15-14-27-18-8-6-17(7-9-18)23(25)26)16-29-19-10-12-21(13-11-19)30-20-4-2-1-3-5-20/h1-13H,14-16H2

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Potential Energy
Epot(MMFF94)=126.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.394 g/mol  logS: -6.26109  SlogP: 4.3881  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0265426  Sterimol/B1: 2.76109  Sterimol/B2: 3.07625  Sterimol/B3: 4.4276
  Sterimol/B4: 7.49164  Sterimol/L: 23.0457 
 
 Surface and Volume Properties
  Accessible surface: 719.144  Positive charged surface: 390.19  Negative charged surface: 328.954  Volume: 374.125
  Hydrophobic surface: 581.346  Hydrophilic surface: 137.798
 
 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.