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ACROSORGANICS-ZINC04011827

 MMsINC code: MMs00016501
Type: Tautomer
Formula: C15H11NO3
SMILES:   O=C(\C=C/c1cc([N+](=O)[O-])ccc1)c1ccccc1
InChI:   InChI=1/C15H11NO3/c17-15(13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)16(18)19/h1-11H/b10-9-

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Potential Energy
Epot(MMFF94)=101.791 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: 0.0605937  Sterimol/B1: 2.74153  Sterimol/B2: 3.71899  Sterimol/B3: 4.39485
  Sterimol/B4: 5.35185  Sterimol/L: 13.7682 
 
 Surface and Volume Properties
  Accessible surface: 463.655  Positive charged surface: 209.571  Negative charged surface: 254.084  Volume: 237.125
  Hydrophobic surface: 370.954  Hydrophilic surface: 92.701
 
 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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Parent related molecule:


MMs00016500
ACROSORGANICS-ZINC04011827