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ENAMINE-ZINC05105092

 MMsINC code: MMs01586437
Type: Neutral
Formula: C16H11NO3
SMILES:   O=C/1c2c(C\C\1=C\c1ccccc1[N+](=O)[O-])cccc2
InChI:   InChI=1/C16H11NO3/c18-16-13(9-11-5-1-3-7-14(11)16)10-12-6-2-4-8-15(12)17(19)20/h1-8,10H,9H2/b13-10+

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Potential Energy
Epot(MMFF94)=98.9404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.268 g/mol  logS: -4.9472  SlogP: 3.41717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.043166  Sterimol/B1: 2.64944  Sterimol/B2: 3.27174  Sterimol/B3: 3.5005
  Sterimol/B4: 5.82766  Sterimol/L: 14.2171 
 
 Surface and Volume Properties
  Accessible surface: 468.995  Positive charged surface: 215.675  Negative charged surface: 253.32  Volume: 244.5
  Hydrophobic surface: 354.424  Hydrophilic surface: 114.571
 
 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.