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CHEMBLOCK-ZINC04403972

 MMsINC code: MMs00550485
Type: Neutral
Formula: C15H11NO3
SMILES:   O=C(\C=C\c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H11NO3/c17-15(11-6-12-4-2-1-3-5-12)13-7-9-14(10-8-13)16(18)19/h1-11H/b11-6+

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Potential Energy
Epot(MMFF94)=85.5632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.257 g/mol  logS: -4.75374  SlogP: 3.4909  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.39471e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10427  Sterimol/B3: 3.19099
  Sterimol/B4: 5.47568  Sterimol/L: 16.454 
 
 Surface and Volume Properties
  Accessible surface: 487.928  Positive charged surface: 196.52  Negative charged surface: 291.409  Volume: 238.75
  Hydrophobic surface: 368.737  Hydrophilic surface: 119.191
 
 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.