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ENAMINE-ZINC06868294

 MMsINC code: MMs01707789
Type: Neutral
Formula: C16H13NO3
SMILES:   O=C(\C=C\c1ccccc1C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H13NO3/c1-12-5-2-3-6-13(12)9-10-16(18)14-7-4-8-15(11-14)17(19)20/h2-11H,1H3/b10-9+

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Potential Energy
Epot(MMFF94)=90.4949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.284 g/mol  logS: -5.22766  SlogP: 3.79932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00307408  Sterimol/B1: 1.969  Sterimol/B2: 2.10447  Sterimol/B3: 2.51206
  Sterimol/B4: 6.8458  Sterimol/L: 16.3718 
 
 Surface and Volume Properties
  Accessible surface: 501.702  Positive charged surface: 213.998  Negative charged surface: 287.704  Volume: 257.125
  Hydrophobic surface: 384.592  Hydrophilic surface: 117.11
 
 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.